Molecule SMILES: CCC12CC(C=C1)C2C
Rotational constants A, B, C (GHz): 2.56883, 1.39757, 1.22245
Dipole moment mu (Debye): 0.2203
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1189.9815
Zero-point vibrational energy (Hartree): 0.206131
Internal energy at 0 K (Hartree): -351.133371
Internal energy at 298.15 K (Hartree): -351.124524
Enthalpy at 298.15 K (Hartree): -351.12358
Free energy at 298.15 K (Hartree): -351.166424
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -2201.6787049091
Atomization energy at 298.15 K (kcal/mol): -2216.5694934791
Atomization enthalpy at 298.15 K (kcal/mol): -2229.610385517
Atomization free energy at 298.15 K (kcal/mol): -2046.6789618371