Molecule SMILES: CC12CCC(O)C1O2
Rotational constants A, B, C (GHz): 4.04958, 1.70646, 1.40699
Dipole moment mu (Debye): 2.0328
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 924.9852
Zero-point vibrational energy (Hartree): 0.153984
Internal energy at 0 K (Hartree): -384.942793
Internal energy at 298.15 K (Hartree): -384.935129
Enthalpy at 298.15 K (Hartree): -384.934185
Free energy at 298.15 K (Hartree): -384.974401
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1713.2708799571
Atomization energy at 298.15 K (kcal/mol): -1724.4593654271
Atomization enthalpy at 298.15 K (kcal/mol): -1734.535904949
Atomization free energy at 298.15 K (kcal/mol): -1592.7213809851