Molecule SMILES: CC1C=CC2CCC12O
Rotational constants A, B, C (GHz): 2.20389, 1.76626, 1.36952
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1064.7735
Zero-point vibrational energy (Hartree): 0.182721
Internal energy at 0 K (Hartree): -387.092896
Internal energy at 298.15 K (Hartree): -387.084301
Enthalpy at 298.15 K (Hartree): -387.083357
Free energy at 298.15 K (Hartree): -387.125711
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -2039.9470452851
Atomization energy at 298.15 K (kcal/mol): -2053.2182331261
Atomization enthalpy at 298.15 K (kcal/mol): -2065.073133154
Atomization free energy at 298.15 K (kcal/mol): -1897.9128931711