Molecule SMILES: OCC12CNC(=O)C1N2
Rotational constants A, B, C (GHz): 4.15822, 1.10115, 0.98342
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1186.7599
Zero-point vibrational energy (Hartree): 0.137889
Internal energy at 0 K (Hartree): -455.155303
Internal energy at 298.15 K (Hartree): -455.147129
Enthalpy at 298.15 K (Hartree): -455.146185
Free energy at 298.15 K (Hartree): -455.188443
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1645.5664239111
Atomization energy at 298.15 K (kcal/mol): -1655.5456995381
Atomization enthalpy at 298.15 K (kcal/mol): -1665.0286155461
Atomization free energy at 298.15 K (kcal/mol): -1529.6058982561