Molecule SMILES: CC1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.26123, 1.62509, 1.16239
Dipole moment mu (Debye): 1.7302
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1064.4867
Zero-point vibrational energy (Hartree): 0.178135
Internal energy at 0 K (Hartree): -349.02598
Internal energy at 298.15 K (Hartree): -349.017908
Enthalpy at 298.15 K (Hartree): -349.016964
Free energy at 298.15 K (Hartree): -349.057997
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1901.8047039891
Atomization energy at 298.15 K (kcal/mol): -1914.514898784
Atomization enthalpy at 298.15 K (kcal/mol): -1925.777430316
Atomization free energy at 298.15 K (kcal/mol): -1768.3969180981