Molecule SMILES: O=CC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.12382, 1.46289, 1.28479
Dipole moment mu (Debye): 3.1082
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1039.0851
Zero-point vibrational energy (Hartree): 0.160984
Internal energy at 0 K (Hartree): -423.050153
Internal energy at 298.15 K (Hartree): -423.042614
Enthalpy at 298.15 K (Hartree): -423.04167
Free energy at 298.15 K (Hartree): -423.082258
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1876.7921952491
Atomization energy at 298.15 K (kcal/mol): -1888.9482995971
Atomization enthalpy at 298.15 K (kcal/mol): -1899.617207615
Atomization free energy at 298.15 K (kcal/mol): -1747.4274498451