Molecule SMILES: CC1CCC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.44673, 1.36971, 1.17984
Dipole moment mu (Debye): 1.8943
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1199.849
Zero-point vibrational energy (Hartree): 0.204253
Internal energy at 0 K (Hartree): -425.440969
Internal energy at 298.15 K (Hartree): -425.430733
Enthalpy at 298.15 K (Hartree): -425.429789
Free energy at 298.15 K (Hartree): -425.475424
Heat capacity at 298.15 K (cal/mol K): 39.257
Atomization energy at 0 K (kcal/mol): -2121.3475127651
Atomization energy at 298.15 K (kcal/mol): -2135.3654363161
Atomization enthalpy at 298.15 K (kcal/mol): -2148.4063283541
Atomization free energy at 298.15 K (kcal/mol): -1966.715489967