Molecule SMILES: CC1C=CC2(CO)CN12
Rotational constants A, B, C (GHz): 3.95493, 1.12564, 0.99782
Dipole moment mu (Debye): 0.7276
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1248.8094
Zero-point vibrational energy (Hartree): 0.170802
Internal energy at 0 K (Hartree): -403.123428
Internal energy at 298.15 K (Hartree): -403.1146
Enthalpy at 298.15 K (Hartree): -403.113656
Free energy at 298.15 K (Hartree): -403.156774
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1910.5019787291
Atomization energy at 298.15 K (kcal/mol): -1922.7377767201
Atomization enthalpy at 298.15 K (kcal/mol): -1933.999680743
Atomization free energy at 298.15 K (kcal/mol): -1775.1784078611