Molecule SMILES: CC12CC(OC1)C2O
Rotational constants A, B, C (GHz): 2.7839, 2.31214, 1.91737
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 807.5525
Zero-point vibrational energy (Hartree): 0.15488
Internal energy at 0 K (Hartree): -384.923378
Internal energy at 298.15 K (Hartree): -384.916289
Enthalpy at 298.15 K (Hartree): -384.915345
Free energy at 298.15 K (Hartree): -384.954096
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1701.0877927221
Atomization energy at 298.15 K (kcal/mol): -1712.6370958671
Atomization enthalpy at 298.15 K (kcal/mol): -1722.713635389
Atomization free energy at 298.15 K (kcal/mol): -1579.97981074