Molecule SMILES: O=CC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.93991, 1.83279, 1.48736
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 859.258
Zero-point vibrational energy (Hartree): 0.13126
Internal energy at 0 K (Hartree): -346.617443
Internal energy at 298.15 K (Hartree): -346.610704
Enthalpy at 298.15 K (Hartree): -346.60976
Free energy at 298.15 K (Hartree): -346.648258
Heat capacity at 298.15 K (cal/mol K): 26.229
Atomization energy at 0 K (kcal/mol): -1646.129299484
Atomization energy at 298.15 K (kcal/mol): -1656.1217528001
Atomization enthalpy at 298.15 K (kcal/mol): -1665.012300312
Atomization free energy at 298.15 K (kcal/mol): -1538.709171319