Molecule SMILES: O=C1CC2CC=CC2C1
Rotational constants A, B, C (GHz): 3.31286, 1.34376, 1.14366
Dipole moment mu (Debye): 2.7623
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1106.2775
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -385.938483
Internal energy at 298.15 K (Hartree): -385.93094
Enthalpy at 298.15 K (Hartree): -385.929995
Free energy at 298.15 K (Hartree): -385.971991
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1943.3941179821
Atomization energy at 298.15 K (kcal/mol): -1955.5483398031
Atomization enthalpy at 298.15 K (kcal/mol): -1966.216620312
Atomization free energy at 298.15 K (kcal/mol): -1815.1657913771