Molecule SMILES: CC1C2CC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.59344, 1.46968, 1.34268
Dipole moment mu (Debye): 3.7195
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1061.2843
Zero-point vibrational energy (Hartree): 0.160455
Internal energy at 0 K (Hartree): -385.919234
Internal energy at 298.15 K (Hartree): -385.911145
Enthalpy at 298.15 K (Hartree): -385.910201
Free energy at 298.15 K (Hartree): -385.951904
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1931.3151972411
Atomization energy at 298.15 K (kcal/mol): -1943.126799148
Atomization enthalpy at 298.15 K (kcal/mol): -1953.795707166
Atomization free energy at 298.15 K (kcal/mol): -1802.5610180941