Molecule SMILES: CC1CC1C(C)(O)CO
Rotational constants A, B, C (GHz): 2.46306, 1.20311, 1.0062
Dipole moment mu (Debye): 2.2379
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1315.1092
Zero-point vibrational energy (Hartree): 0.203459
Internal energy at 0 K (Hartree): -425.414075
Internal energy at 298.15 K (Hartree): -425.403483
Enthalpy at 298.15 K (Hartree): -425.402539
Free energy at 298.15 K (Hartree): -425.448959
Heat capacity at 298.15 K (cal/mol K): 40.305
Atomization energy at 0 K (kcal/mol): -2104.4712857191
Atomization energy at 298.15 K (kcal/mol): -2118.2658160661
Atomization enthalpy at 298.15 K (kcal/mol): -2131.306708104
Atomization free energy at 298.15 K (kcal/mol): -1950.1084642821