Molecule SMILES: CCC1CC2C=CCC12
Rotational constants A, B, C (GHz): 2.84642, 1.24138, 1.10377
Dipole moment mu (Debye): 0.1748
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1251.2846
Zero-point vibrational energy (Hartree): 0.20772
Internal energy at 0 K (Hartree): -351.163244
Internal energy at 298.15 K (Hartree): -351.154698
Enthalpy at 298.15 K (Hartree): -351.153753
Free energy at 298.15 K (Hartree): -351.196738
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -2220.4242812661
Atomization energy at 298.15 K (kcal/mol): -2235.5039500451
Atomization enthalpy at 298.15 K (kcal/mol): -2248.544214574
Atomization free energy at 298.15 K (kcal/mol): -2065.701269663