Molecule SMILES: CCC1C=CCC1C
Rotational constants A, B, C (GHz): 2.76445, 1.74719, 1.20447
Dipole moment mu (Debye): 0.1608
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1095.9511
Zero-point vibrational energy (Hartree): 0.201162
Internal energy at 0 K (Hartree): -313.091175
Internal energy at 298.15 K (Hartree): -313.082578
Enthalpy at 298.15 K (Hartree): -313.081634
Free energy at 298.15 K (Hartree): -313.124006
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -2079.0483860931
Atomization energy at 298.15 K (kcal/mol): -2093.2068716601
Atomization enthalpy at 298.15 K (kcal/mol): -2105.655395202
Atomization free energy at 298.15 K (kcal/mol): -1933.0364544281