Molecule SMILES: CC1C=CCC1C(N)=O
Rotational constants A, B, C (GHz): 2.69144, 1.32899, 1.11816
Dipole moment mu (Debye): 3.3081
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1170.2782
Zero-point vibrational energy (Hartree): 0.171409
Internal energy at 0 K (Hartree): -403.201057
Internal energy at 298.15 K (Hartree): -403.191698
Enthalpy at 298.15 K (Hartree): -403.190754
Free energy at 298.15 K (Hartree): -403.235565
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1959.2148748901
Atomization energy at 298.15 K (kcal/mol): -1971.1174656021
Atomization enthalpy at 298.15 K (kcal/mol): -1982.379369625
Atomization free energy at 298.15 K (kcal/mol): -1824.6204694801