Molecule SMILES: O=CC1NC1C=O
Rotational constants A, B, C (GHz): 4.85047, 1.71562, 1.38699
Dipole moment mu (Debye): 3.198
Isotropic polarizability alpha (Bohr^3): 53.34
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 816.4883
Zero-point vibrational energy (Hartree): 0.088308
Internal energy at 0 K (Hartree): -360.495461
Internal energy at 298.15 K (Hartree): -360.488612
Enthalpy at 298.15 K (Hartree): -360.487668
Free energy at 298.15 K (Hartree): -360.526895
Heat capacity at 298.15 K (cal/mol K): 23.368
Atomization energy at 0 K (kcal/mol): -1188.495143401
Atomization energy at 298.15 K (kcal/mol): -1194.862477224
Atomization enthalpy at 298.15 K (kcal/mol): -1201.381668225
Atomization free energy at 298.15 K (kcal/mol): -1110.082873779