Molecule SMILES: CC1C(O)C(=O)N1C=O
Rotational constants A, B, C (GHz): 2.5323, 1.40341, 0.98256
Dipole moment mu (Debye): 4.5106
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1167.6806
Zero-point vibrational energy (Hartree): 0.122149
Internal energy at 0 K (Hartree): -475.057702
Internal energy at 298.15 K (Hartree): -475.048412
Enthalpy at 298.15 K (Hartree): -475.047468
Free energy at 298.15 K (Hartree): -475.092312
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1596.5918564971
Atomization energy at 298.15 K (kcal/mol): -1604.982279336
Atomization enthalpy at 298.15 K (kcal/mol): -1613.872199339
Atomization free energy at 298.15 K (kcal/mol): -1488.2913332051