Molecule SMILES: OC1C(NC=O)C1C=O
Rotational constants A, B, C (GHz): 2.18061, 1.17216, 0.8949
Dipole moment mu (Debye): 4.8301
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1292.0035
Zero-point vibrational energy (Hartree): 0.122409
Internal energy at 0 K (Hartree): -475.0281
Internal energy at 298.15 K (Hartree): -475.01894
Enthalpy at 298.15 K (Hartree): -475.017995
Free energy at 298.15 K (Hartree): -475.063095
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1578.016335079
Atomization energy at 298.15 K (kcal/mol): -1586.488334088
Atomization enthalpy at 298.15 K (kcal/mol): -1595.377626582
Atomization free energy at 298.15 K (kcal/mol): -1469.957402752