Molecule SMILES: CC1CC(C)C(O)CO1
Rotational constants A, B, C (GHz): 2.38161, 1.35974, 1.04719
Dipole moment mu (Debye): 1.814
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1266.2242
Zero-point vibrational energy (Hartree): 0.206259
Internal energy at 0 K (Hartree): -425.44841
Internal energy at 298.15 K (Hartree): -425.439054
Enthalpy at 298.15 K (Hartree): -425.43811
Free energy at 298.15 K (Hartree): -425.481844
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -2126.0168072341
Atomization energy at 298.15 K (kcal/mol): -2140.5869387051
Atomization enthalpy at 298.15 K (kcal/mol): -2153.627830743
Atomization free energy at 298.15 K (kcal/mol): -1970.7440977471