Molecule SMILES: CCC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.04631, 1.25778, 1.10495
Dipole moment mu (Debye): 0.1557
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1242.9437
Zero-point vibrational energy (Hartree): 0.208231
Internal energy at 0 K (Hartree): -351.164451
Internal energy at 298.15 K (Hartree): -351.156138
Enthalpy at 298.15 K (Hartree): -351.155194
Free energy at 298.15 K (Hartree): -351.197241
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -2221.181684629
Atomization energy at 298.15 K (kcal/mol): -2236.4075630051
Atomization enthalpy at 298.15 K (kcal/mol): -2249.448455043
Atomization free energy at 298.15 K (kcal/mol): -2066.0169066901