Molecule SMILES: CC1(C)CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.257, 1.35593, 1.22559
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1210.1014
Zero-point vibrational energy (Hartree): 0.202321
Internal energy at 0 K (Hartree): -425.430372
Internal energy at 298.15 K (Hartree): -425.419724
Enthalpy at 298.15 K (Hartree): -425.41878
Free energy at 298.15 K (Hartree): -425.464769
Heat capacity at 298.15 K (cal/mol K): 40.987
Atomization energy at 0 K (kcal/mol): -2114.697799892
Atomization energy at 298.15 K (kcal/mol): -2128.4571897351
Atomization enthalpy at 298.15 K (kcal/mol): -2141.4980817731
Atomization free energy at 298.15 K (kcal/mol): -1960.0293815721