Molecule SMILES: CC1CC(O)C1C
Rotational constants A, B, C (GHz): 4.12659, 2.13947, 1.66289
Dipole moment mu (Debye): 1.3159
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 819.7929
Zero-point vibrational energy (Hartree): 0.170964
Internal energy at 0 K (Hartree): -310.912796
Internal energy at 298.15 K (Hartree): -310.904739
Enthalpy at 298.15 K (Hartree): -310.903794
Free energy at 298.15 K (Hartree): -310.944433
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1734.6287762811
Atomization energy at 298.15 K (kcal/mol): -1746.4592034581
Atomization enthalpy at 298.15 K (kcal/mol): -1757.128738985
Atomization free energy at 298.15 K (kcal/mol): -1610.109655375