Molecule SMILES: CC12C3CC=C1C(O)C23
Rotational constants A, B, C (GHz): 2.47664, 1.78168, 1.34756
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1020.6321
Zero-point vibrational energy (Hartree): 0.158813
Internal energy at 0 K (Hartree): -385.793719
Internal energy at 298.15 K (Hartree): -385.785798
Enthalpy at 298.15 K (Hartree): -385.784854
Free energy at 298.15 K (Hartree): -385.825558
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1852.5534051061
Atomization energy at 298.15 K (kcal/mol): -1864.4704285251
Atomization enthalpy at 298.15 K (kcal/mol): -1875.139336543
Atomization free energy at 298.15 K (kcal/mol): -1723.2777659801