Molecule SMILES: CC1=C2CCC=C2CC1
Rotational constants A, B, C (GHz): 2.71529, 1.52713, 1.00759
Dipole moment mu (Debye): 0.3562
Isotropic polarizability alpha (Bohr^3): 96.56
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1221.7368
Zero-point vibrational energy (Hartree): 0.18429
Internal energy at 0 K (Hartree): -349.999122
Internal energy at 298.15 K (Hartree): -349.990653
Enthalpy at 298.15 K (Hartree): -349.989709
Free energy at 298.15 K (Hartree): -350.0324
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -2117.778869082
Atomization energy at 298.15 K (kcal/mol): -2131.1297505661
Atomization enthalpy at 298.15 K (kcal/mol): -2142.984650594
Atomization free energy at 298.15 K (kcal/mol): -1976.2912773071