Molecule SMILES: CC1CC(C)C(O)C1
Rotational constants A, B, C (GHz): 3.04789, 1.64096, 1.39791
Dipole moment mu (Debye): 1.3484
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1031.5671
Zero-point vibrational energy (Hartree): 0.200746
Internal energy at 0 K (Hartree): -350.228763
Internal energy at 298.15 K (Hartree): -350.219874
Enthalpy at 298.15 K (Hartree): -350.218929
Free energy at 298.15 K (Hartree): -350.262005
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -2028.7102416221
Atomization energy at 298.15 K (kcal/mol): -2042.6848670521
Atomization enthalpy at 298.15 K (kcal/mol): -2055.132763085
Atomization free energy at 298.15 K (kcal/mol): -1882.700192484