Molecule SMILES: O=CNC1COCC1=O
Rotational constants A, B, C (GHz): 2.94662, 1.17993, 0.9484
Dipole moment mu (Debye): 3.4536
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1214.0725
Zero-point vibrational energy (Hartree): 0.124082
Internal energy at 0 K (Hartree): -475.055644
Internal energy at 298.15 K (Hartree): -475.047185
Enthalpy at 298.15 K (Hartree): -475.046241
Free energy at 298.15 K (Hartree): -475.0904
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1595.300442975
Atomization energy at 298.15 K (kcal/mol): -1604.212325793
Atomization enthalpy at 298.15 K (kcal/mol): -1613.102245796
Atomization free energy at 298.15 K (kcal/mol): -1487.091535997