Molecule SMILES: CC1C(CNC1=O)C=O
Rotational constants A, B, C (GHz): 2.92597, 1.20029, 0.90116
Dipole moment mu (Debye): 2.5715
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1253.6495
Zero-point vibrational energy (Hartree): 0.147508
Internal energy at 0 K (Hartree): -439.146008
Internal energy at 298.15 K (Hartree): -439.13704
Enthalpy at 298.15 K (Hartree): -439.136096
Free energy at 298.15 K (Hartree): -439.180461
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1788.3378991
Atomization energy at 298.15 K (kcal/mol): -1798.7081128341
Atomization enthalpy at 298.15 K (kcal/mol): -1808.7840248471
Atomization free energy at 298.15 K (kcal/mol): -1666.823918795