Molecule SMILES: CC1C2C=CC3CC3C12
Rotational constants A, B, C (GHz): 2.4345, 1.72222, 1.46162
Dipole moment mu (Debye): 0.3356
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1030.2896
Zero-point vibrational energy (Hartree): 0.185528
Internal energy at 0 K (Hartree): -349.941716
Internal energy at 298.15 K (Hartree): -349.934098
Enthalpy at 298.15 K (Hartree): -349.933154
Free energy at 298.15 K (Hartree): -349.973295
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -2081.756087428
Atomization energy at 298.15 K (kcal/mol): -2095.6409790711
Atomization enthalpy at 298.15 K (kcal/mol): -2107.495879099
Atomization free energy at 298.15 K (kcal/mol): -1939.2023578621