Molecule SMILES: CC1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 3.32253, 1.85385, 1.59383
Dipole moment mu (Debye): 1.2352
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 910.5109
Zero-point vibrational energy (Hartree): 0.179002
Internal energy at 0 K (Hartree): -348.994633
Internal energy at 298.15 K (Hartree): -348.987231
Enthalpy at 298.15 K (Hartree): -348.986287
Free energy at 298.15 K (Hartree): -349.025716
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1882.1341793661
Atomization energy at 298.15 K (kcal/mol): -1895.2648051911
Atomization enthalpy at 298.15 K (kcal/mol): -1906.527336723
Atomization free energy at 298.15 K (kcal/mol): -1748.140300069