Molecule SMILES: CC1C2CC1C(O)C2C
Rotational constants A, B, C (GHz): 2.38228, 1.42944, 1.32335
Dipole moment mu (Debye): 1.2097
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1152.594
Zero-point vibrational energy (Hartree): 0.206822
Internal energy at 0 K (Hartree): -388.283699
Internal energy at 298.15 K (Hartree): -388.274763
Enthalpy at 298.15 K (Hartree): -388.273819
Free energy at 298.15 K (Hartree): -388.316539
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -2159.3350250981
Atomization energy at 298.15 K (kcal/mol): -2174.1693378581
Atomization enthalpy at 298.15 K (kcal/mol): -2187.210229896
Atomization free energy at 298.15 K (kcal/mol): -2003.945598937