Molecule SMILES: CCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.9555, 1.50644, 1.27202
Dipole moment mu (Debye): 0.2259
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1047.7536
Zero-point vibrational energy (Hartree): 0.17843
Internal energy at 0 K (Hartree): -311.877202
Internal energy at 298.15 K (Hartree): -311.869478
Enthalpy at 298.15 K (Hartree): -311.868534
Free energy at 298.15 K (Hartree): -311.90931
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1945.12102275
Atomization energy at 298.15 K (kcal/mol): -1958.0502181861
Atomization enthalpy at 298.15 K (kcal/mol): -1969.312749718
Atomization free energy at 298.15 K (kcal/mol): -1812.0263638501