Molecule SMILES: CC1CC=CC(CO)O1
Rotational constants A, B, C (GHz): 2.49111, 1.30861, 1.02892
Dipole moment mu (Debye): 2.2662
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1255.5333
Zero-point vibrational energy (Hartree): 0.182676
Internal energy at 0 K (Hartree): -424.236828
Internal energy at 298.15 K (Hartree): -424.227771
Enthalpy at 298.15 K (Hartree): -424.226827
Free energy at 298.15 K (Hartree): -424.270577
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1993.5898179101
Atomization energy at 298.15 K (kcal/mol): -2006.5704690841
Atomization enthalpy at 298.15 K (kcal/mol): -2018.4253691121
Atomization free energy at 298.15 K (kcal/mol): -1851.8857355301