Molecule SMILES: CC1C(O)C(=O)C=C1N
Rotational constants A, B, C (GHz): 2.453, 1.5425, 1.05278
Dipole moment mu (Debye): 5.8009
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1136.482
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -439.134023
Internal energy at 298.15 K (Hartree): -439.1251
Enthalpy at 298.15 K (Hartree): -439.124156
Free energy at 298.15 K (Hartree): -439.167288
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1780.8172037351
Atomization energy at 298.15 K (kcal/mol): -1791.215655374
Atomization enthalpy at 298.15 K (kcal/mol): -1801.2915673871
Atomization free energy at 298.15 K (kcal/mol): -1658.557742738