Molecule SMILES: CC12CC3C1C3(O)C2O
Rotational constants A, B, C (GHz): 2.48029, 1.64806, 1.35772
Dipole moment mu (Debye): 1.3127
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1032.6563
Zero-point vibrational energy (Hartree): 0.158016
Internal energy at 0 K (Hartree): -422.975256
Internal energy at 298.15 K (Hartree): -422.966737
Enthalpy at 298.15 K (Hartree): -422.965793
Free energy at 298.15 K (Hartree): -423.007515
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1829.7936536761
Atomization energy at 298.15 K (kcal/mol): -1841.3347992041
Atomization enthalpy at 298.15 K (kcal/mol): -1852.0037072221
Atomization free energy at 298.15 K (kcal/mol): -1700.5255446581