Molecule SMILES: CC1CC(C)C1O
Rotational constants A, B, C (GHz): 3.12009, 2.54906, 1.95743
Dipole moment mu (Debye): 1.4024
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 776.9339
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -310.912788
Internal energy at 298.15 K (Hartree): -310.904742
Enthalpy at 298.15 K (Hartree): -310.903798
Free energy at 298.15 K (Hartree): -310.944517
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1734.623756209
Atomization energy at 298.15 K (kcal/mol): -1746.461085985
Atomization enthalpy at 298.15 K (kcal/mol): -1757.131249021
Atomization free energy at 298.15 K (kcal/mol): -1610.1623661311