Molecule SMILES: OC1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.90911, 2.30101, 1.62703
Dipole moment mu (Debye): 3.1954
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 838.9005
Zero-point vibrational energy (Hartree): 0.154749
Internal energy at 0 K (Hartree): -384.906432
Internal energy at 298.15 K (Hartree): -384.899083
Enthalpy at 298.15 K (Hartree): -384.898138
Free energy at 298.15 K (Hartree): -384.937888
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1690.4540252081
Atomization energy at 298.15 K (kcal/mol): -1701.840176013
Atomization enthalpy at 298.15 K (kcal/mol): -1711.916088026
Atomization free energy at 298.15 K (kcal/mol): -1569.809144868