Molecule SMILES: O=CC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 2.67745, 1.52728, 1.25381
Dipole moment mu (Debye): 2.7031
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1013.7756
Zero-point vibrational energy (Hartree): 0.110108
Internal energy at 0 K (Hartree): -457.658715
Internal energy at 298.15 K (Hartree): -457.651076
Enthalpy at 298.15 K (Hartree): -457.650132
Free energy at 298.15 K (Hartree): -457.691196
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1495.170714372
Atomization energy at 298.15 K (kcal/mol): -1503.709229335
Atomization enthalpy at 298.15 K (kcal/mol): -1512.006153333
Atomization free energy at 298.15 K (kcal/mol): -1392.5278122241