Molecule SMILES: CC12CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.77411, 2.43573, 1.67789
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 842.6459
Zero-point vibrational energy (Hartree): 0.15342
Internal energy at 0 K (Hartree): -347.80325
Internal energy at 298.15 K (Hartree): -347.795581
Enthalpy at 298.15 K (Hartree): -347.794636
Free energy at 298.15 K (Hartree): -347.834454
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1762.382244333
Atomization energy at 298.15 K (kcal/mol): -1773.5682197671
Atomization enthalpy at 298.15 K (kcal/mol): -1783.64413178
Atomization free energy at 298.15 K (kcal/mol): -1641.835255397