Molecule SMILES: CC12CC(CO)(C1)C=C2
Rotational constants A, B, C (GHz): 3.71379, 1.15453, 1.07786
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1220.5424
Zero-point vibrational energy (Hartree): 0.182064
Internal energy at 0 K (Hartree): -387.057178
Internal energy at 298.15 K (Hartree): -387.048426
Enthalpy at 298.15 K (Hartree): -387.047482
Free energy at 298.15 K (Hartree): -387.09018
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -2017.5336788231
Atomization energy at 298.15 K (kcal/mol): -2030.7063477511
Atomization enthalpy at 298.15 K (kcal/mol): -2042.561247779
Atomization free energy at 298.15 K (kcal/mol): -1875.616870892