Molecule SMILES: OCC12NC1CC1NC21
Rotational constants A, B, C (GHz): 3.42213, 1.31264, 1.15642
Dipole moment mu (Debye): 3.4762
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1107.6934
Zero-point vibrational energy (Hartree): 0.16144
Internal energy at 0 K (Hartree): -419.148622
Internal energy at 298.15 K (Hartree): -419.140855
Enthalpy at 298.15 K (Hartree): -419.139911
Free energy at 298.15 K (Hartree): -419.180693
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1777.707269131
Atomization energy at 298.15 K (kcal/mol): -1789.719673918
Atomization enthalpy at 298.15 K (kcal/mol): -1800.388581936
Atomization free energy at 298.15 K (kcal/mol): -1647.9609982551