Molecule SMILES: CC1=CC(CO)C2CC12
Rotational constants A, B, C (GHz): 2.72008, 1.21277, 0.93463
Dipole moment mu (Debye): 1.879
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1314.0237
Zero-point vibrational energy (Hartree): 0.182953
Internal energy at 0 K (Hartree): -387.08849
Internal energy at 298.15 K (Hartree): -387.079546
Enthalpy at 298.15 K (Hartree): -387.078602
Free energy at 298.15 K (Hartree): -387.122014
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -2037.182240631
Atomization energy at 298.15 K (kcal/mol): -2050.2344278311
Atomization enthalpy at 298.15 K (kcal/mol): -2062.089327859
Atomization free energy at 298.15 K (kcal/mol): -1895.592992398