Molecule SMILES: CC12C3C4C1C2(O)C34O
Rotational constants A, B, C (GHz): 2.62716, 1.69156, 1.35921
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 995.4676
Zero-point vibrational energy (Hartree): 0.133403
Internal energy at 0 K (Hartree): -421.707882
Internal energy at 298.15 K (Hartree): -421.69968
Enthalpy at 298.15 K (Hartree): -421.698736
Free energy at 298.15 K (Hartree): -421.739958
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1662.3566822241
Atomization energy at 298.15 K (kcal/mol): -1672.3196426171
Atomization enthalpy at 298.15 K (kcal/mol): -1681.802558625
Atomization free energy at 298.15 K (kcal/mol): -1546.3447008311