Molecule SMILES: OCC1CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.79104, 1.42256, 1.13936
Dipole moment mu (Debye): 4.7557
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1100.5987
Zero-point vibrational energy (Hartree): 0.149074
Internal energy at 0 K (Hartree): -439.08232
Internal energy at 298.15 K (Hartree): -439.074286
Enthalpy at 298.15 K (Hartree): -439.073342
Free energy at 298.15 K (Hartree): -439.115217
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1748.373105908
Atomization energy at 298.15 K (kcal/mol): -1759.329413048
Atomization enthalpy at 298.15 K (kcal/mol): -1769.405325061
Atomization free energy at 298.15 K (kcal/mol): -1625.882721599