Molecule SMILES: CC1C(NC=O)C1C=O
Rotational constants A, B, C (GHz): 1.89243, 1.51627, 1.00195
Dipole moment mu (Debye): 6.1233
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1218.7796
Zero-point vibrational energy (Hartree): 0.145986
Internal energy at 0 K (Hartree): -439.10339
Internal energy at 298.15 K (Hartree): -439.09387
Enthalpy at 298.15 K (Hartree): -439.092926
Free energy at 298.15 K (Hartree): -439.138609
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1761.594720538
Atomization energy at 298.15 K (kcal/mol): -1771.618549304
Atomization enthalpy at 298.15 K (kcal/mol): -1781.694461317
Atomization free energy at 298.15 K (kcal/mol): -1640.561412127