Molecule SMILES: C1CCC(=CC1)CO
Rotational constants A, B, C (GHz): 4.07178, 1.36094, 1.07041
Dipole moment mu (Debye): 1.4029
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1131.8455
Zero-point vibrational energy (Hartree): 0.178515
Internal energy at 0 K (Hartree): -349.022903
Internal energy at 298.15 K (Hartree): -349.014682
Enthalpy at 298.15 K (Hartree): -349.013738
Free energy at 298.15 K (Hartree): -349.055576
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1899.873858796
Atomization energy at 298.15 K (kcal/mol): -1912.49055475
Atomization enthalpy at 298.15 K (kcal/mol): -1923.753086282
Atomization free energy at 298.15 K (kcal/mol): -1766.877718809