Molecule SMILES: CC(C)(C1(CCC1)O)O
Rotational constants A, B, C (GHz): 2.2447, 1.44543, 1.31539
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1153.8206
Zero-point vibrational energy (Hartree): 0.202546
Internal energy at 0 K (Hartree): -425.422502
Internal energy at 298.15 K (Hartree): -425.412058
Enthalpy at 298.15 K (Hartree): -425.411114
Free energy at 298.15 K (Hartree): -425.456729
Heat capacity at 298.15 K (cal/mol K): 40.595
Atomization energy at 0 K (kcal/mol): -2109.7593040621
Atomization energy at 298.15 K (kcal/mol): -2123.646705741
Atomization enthalpy at 298.15 K (kcal/mol): -2136.687597779
Atomization free energy at 298.15 K (kcal/mol): -1954.984209212