Molecule SMILES: CCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.36852, 1.48726, 1.40983
Dipole moment mu (Debye): 0.2491
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1000.0382
Zero-point vibrational energy (Hartree): 0.178784
Internal energy at 0 K (Hartree): -311.844999
Internal energy at 298.15 K (Hartree): -311.837644
Enthalpy at 298.15 K (Hartree): -311.8367
Free energy at 298.15 K (Hartree): -311.876683
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1924.913350423
Atomization energy at 298.15 K (kcal/mol): -1938.0740966801
Atomization enthalpy at 298.15 K (kcal/mol): -1949.336628212
Atomization free energy at 298.15 K (kcal/mol): -1791.5526277071