Molecule SMILES: CC1C2CC3C(O)C1C23
Rotational constants A, B, C (GHz): 2.14195, 2.02654, 1.54175
Dipole moment mu (Debye): 1.3808
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 990.6329
Zero-point vibrational energy (Hartree): 0.184087
Internal energy at 0 K (Hartree): -387.050423
Internal energy at 298.15 K (Hartree): -387.042552
Enthalpy at 298.15 K (Hartree): -387.041608
Free energy at 298.15 K (Hartree): -387.082223
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -2013.2948555281
Atomization energy at 298.15 K (kcal/mol): -2027.0203598851
Atomization enthalpy at 298.15 K (kcal/mol): -2038.875259913
Atomization free energy at 298.15 K (kcal/mol): -1870.6237817791