Molecule SMILES: O=CC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.52403, 1.74639, 1.59902
Dipole moment mu (Debye): 2.7034
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 832.4872
Zero-point vibrational energy (Hartree): 0.131186
Internal energy at 0 K (Hartree): -346.576151
Internal energy at 298.15 K (Hartree): -346.56958
Enthalpy at 298.15 K (Hartree): -346.568636
Free energy at 298.15 K (Hartree): -346.606993
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1620.218197856
Atomization energy at 298.15 K (kcal/mol): -1630.316072684
Atomization enthalpy at 298.15 K (kcal/mol): -1639.206620196
Atomization free energy at 298.15 K (kcal/mol): -1512.815012434