Molecule SMILES: O=C1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.19085, 2.30292, 1.54734
Dipole moment mu (Debye): 3.0885
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 826.2545
Zero-point vibrational energy (Hartree): 0.132165
Internal energy at 0 K (Hartree): -346.627366
Internal energy at 298.15 K (Hartree): -346.620765
Enthalpy at 298.15 K (Hartree): -346.619821
Free energy at 298.15 K (Hartree): -346.658153
Heat capacity at 298.15 K (cal/mol K): 25.944
Atomization energy at 0 K (kcal/mol): -1652.356071291
Atomization energy at 298.15 K (kcal/mol): -1662.435120849
Atomization enthalpy at 298.15 K (kcal/mol): -1671.325668361
Atomization free energy at 298.15 K (kcal/mol): -1544.918372874