Molecule SMILES: CC(C)CC1C(O)C1O
Rotational constants A, B, C (GHz): 2.74996, 0.95411, 0.84074
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1498.9504
Zero-point vibrational energy (Hartree): 0.203411
Internal energy at 0 K (Hartree): -425.406414
Internal energy at 298.15 K (Hartree): -425.395707
Enthalpy at 298.15 K (Hartree): -425.394763
Free energy at 298.15 K (Hartree): -425.442563
Heat capacity at 298.15 K (cal/mol K): 39.694
Atomization energy at 0 K (kcal/mol): -2099.6639392701
Atomization energy at 298.15 K (kcal/mol): -2113.3863060821
Atomization enthalpy at 298.15 K (kcal/mol): -2126.4271981201
Atomization free energy at 298.15 K (kcal/mol): -1946.0949167181