Molecule SMILES: CC1CC=CC(O)C1O
Rotational constants A, B, C (GHz): 2.4154, 1.50171, 1.10317
Dipole moment mu (Debye): 1.3208
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1171.9656
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -424.24277
Internal energy at 298.15 K (Hartree): -424.233538
Enthalpy at 298.15 K (Hartree): -424.232594
Free energy at 298.15 K (Hartree): -424.27636
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1997.3184763881
Atomization energy at 298.15 K (kcal/mol): -2010.1893134871
Atomization enthalpy at 298.15 K (kcal/mol): -2022.044213515
Atomization free energy at 298.15 K (kcal/mol): -1855.5146200771