Molecule SMILES: OC1(CC1NC=O)C=O
Rotational constants A, B, C (GHz): 3.5416, 0.87568, 0.85854
Dipole moment mu (Debye): 2.0001
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1368.2493
Zero-point vibrational energy (Hartree): 0.122202
Internal energy at 0 K (Hartree): -475.038729
Internal energy at 298.15 K (Hartree): -475.029784
Enthalpy at 298.15 K (Hartree): -475.02884
Free energy at 298.15 K (Hartree): -475.073362
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1584.68612824
Atomization energy at 298.15 K (kcal/mol): -1593.2930416841
Atomization enthalpy at 298.15 K (kcal/mol): -1602.1829616871
Atomization free energy at 298.15 K (kcal/mol): -1476.400037655