Molecule SMILES: CCC12CC(O1)C(O)C2
Rotational constants A, B, C (GHz): 2.85497, 1.33294, 1.15173
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1168.9427
Zero-point vibrational energy (Hartree): 0.18313
Internal energy at 0 K (Hartree): -424.215884
Internal energy at 298.15 K (Hartree): -424.207413
Enthalpy at 298.15 K (Hartree): -424.206468
Free energy at 298.15 K (Hartree): -424.248908
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1980.4472694141
Atomization energy at 298.15 K (kcal/mol): -1993.795640862
Atomization enthalpy at 298.15 K (kcal/mol): -2005.649913381
Atomization free energy at 298.15 K (kcal/mol): -1838.288243009