Molecule SMILES: CC1CC=CC(O)CO1
Rotational constants A, B, C (GHz): 2.60322, 1.34373, 1.03561
Dipole moment mu (Debye): 2.2484
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1231.1658
Zero-point vibrational energy (Hartree): 0.183066
Internal energy at 0 K (Hartree): -424.228108
Internal energy at 298.15 K (Hartree): -424.219088
Enthalpy at 298.15 K (Hartree): -424.218144
Free energy at 298.15 K (Hartree): -424.261861
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1988.1179394301
Atomization energy at 298.15 K (kcal/mol): -2001.1218084371
Atomization enthalpy at 298.15 K (kcal/mol): -2012.976708465
Atomization free energy at 298.15 K (kcal/mol): -1846.4163670861