Molecule SMILES: CC1C(O)C2CC=CC12
Rotational constants A, B, C (GHz): 2.48983, 1.65617, 1.3825
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1050.4073
Zero-point vibrational energy (Hartree): 0.184119
Internal energy at 0 K (Hartree): -387.093145
Internal energy at 298.15 K (Hartree): -387.08494
Enthalpy at 298.15 K (Hartree): -387.083996
Free energy at 298.15 K (Hartree): -387.125593
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -2040.103295026
Atomization energy at 298.15 K (kcal/mol): -2053.619211377
Atomization enthalpy at 298.15 K (kcal/mol): -2065.474111405
Atomization free energy at 298.15 K (kcal/mol): -1897.838847109