Molecule SMILES: O=CC1CCNC1=O
Rotational constants A, B, C (GHz): 3.05456, 1.94683, 1.30051
Dipole moment mu (Debye): 3.9067
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 907.7267
Zero-point vibrational energy (Hartree): 0.119944
Internal energy at 0 K (Hartree): -399.856998
Internal energy at 298.15 K (Hartree): -399.849588
Enthalpy at 298.15 K (Hartree): -399.848644
Free energy at 298.15 K (Hartree): -399.889402
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1511.172193872
Atomization energy at 298.15 K (kcal/mol): -1519.853780887
Atomization enthalpy at 298.15 K (kcal/mol): -1528.151332394
Atomization free energy at 298.15 K (kcal/mol): -1410.8705278031