Molecule SMILES: CC1CCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.56462, 1.66048, 1.401
Dipole moment mu (Debye): 0.1703
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1069.9431
Zero-point vibrational energy (Hartree): 0.209828
Internal energy at 0 K (Hartree): -351.185138
Internal energy at 298.15 K (Hartree): -351.177482
Enthalpy at 298.15 K (Hartree): -351.176538
Free energy at 298.15 K (Hartree): -351.216599
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -2234.162963312
Atomization energy at 298.15 K (kcal/mol): -2249.8011151011
Atomization enthalpy at 298.15 K (kcal/mol): -2262.842007139
Atomization free energy at 298.15 K (kcal/mol): -2078.164225912