Molecule SMILES: CC1=CCC(O)C2CC12
Rotational constants A, B, C (GHz): 3.09473, 1.29784, 1.02182
Dipole moment mu (Debye): 1.0913
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1224.1961
Zero-point vibrational energy (Hartree): 0.183502
Internal energy at 0 K (Hartree): -387.097713
Internal energy at 298.15 K (Hartree): -387.089066
Enthalpy at 298.15 K (Hartree): -387.088122
Free energy at 298.15 K (Hartree): -387.130521
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -2042.969756138
Atomization energy at 298.15 K (kcal/mol): -2056.2083135111
Atomization enthalpy at 298.15 K (kcal/mol): -2068.063213539
Atomization free energy at 298.15 K (kcal/mol): -1900.931211461