Molecule SMILES: CC1C2CC(O)C1C2C
Rotational constants A, B, C (GHz): 2.48251, 1.43426, 1.22593
Dipole moment mu (Debye): 1.3248
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1171.456
Zero-point vibrational energy (Hartree): 0.206785
Internal energy at 0 K (Hartree): -388.282846
Internal energy at 298.15 K (Hartree): -388.273886
Enthalpy at 298.15 K (Hartree): -388.272942
Free energy at 298.15 K (Hartree): -388.315627
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -2158.7997599211
Atomization energy at 298.15 K (kcal/mol): -2173.6190124651
Atomization enthalpy at 298.15 K (kcal/mol): -2186.659904503
Atomization free energy at 298.15 K (kcal/mol): -2003.3733107291