Molecule SMILES: OC1C2C3CC1CC23O
Rotational constants A, B, C (GHz): 3.12233, 1.50312, 1.4053
Dipole moment mu (Debye): 2.0656
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 994.2966
Zero-point vibrational energy (Hartree): 0.161371
Internal energy at 0 K (Hartree): -423.028596
Internal energy at 298.15 K (Hartree): -423.021214
Enthalpy at 298.15 K (Hartree): -423.02027
Free energy at 298.15 K (Hartree): -423.05977
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1863.2649837361
Atomization energy at 298.15 K (kcal/mol): -1875.519606997
Atomization enthalpy at 298.15 K (kcal/mol): -1886.188515015
Atomization free energy at 298.15 K (kcal/mol): -1733.316027453