Molecule SMILES: CC12C3C4C3C(O)C1C24
Rotational constants A, B, C (GHz): 2.64793, 1.80289, 1.46126
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 974.787
Zero-point vibrational energy (Hartree): 0.16022
Internal energy at 0 K (Hartree): -385.847646
Internal energy at 298.15 K (Hartree): -385.840196
Enthalpy at 298.15 K (Hartree): -385.839251
Free energy at 298.15 K (Hartree): -385.879068
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1886.3930829491
Atomization energy at 298.15 K (kcal/mol): -1898.6056631071
Atomization enthalpy at 298.15 K (kcal/mol): -1909.273943616
Atomization free energy at 298.15 K (kcal/mol): -1756.8557725701