Molecule SMILES: CC1C=CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.35149, 1.71849, 1.06314
Dipole moment mu (Debye): 6.5874
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1095.5606
Zero-point vibrational energy (Hartree): 0.124173
Internal energy at 0 K (Hartree): -437.95297
Internal energy at 298.15 K (Hartree): -437.94478
Enthalpy at 298.15 K (Hartree): -437.943836
Free energy at 298.15 K (Hartree): -437.985942
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1667.5474366721
Atomization energy at 298.15 K (kcal/mol): -1676.62874692
Atomization enthalpy at 298.15 K (kcal/mol): -1685.518666923
Atomization free energy at 298.15 K (kcal/mol): -1558.4750773101