Molecule SMILES: CC1CCC=C(C)C1C
Rotational constants A, B, C (GHz): 2.11122, 1.47716, 1.01949
Dipole moment mu (Debye): 0.1569
Isotropic polarizability alpha (Bohr^3): 94.95
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1319.6973
Zero-point vibrational energy (Hartree): 0.229614
Internal energy at 0 K (Hartree): -352.391499
Internal energy at 298.15 K (Hartree): -352.381643
Enthalpy at 298.15 K (Hartree): -352.380699
Free energy at 298.15 K (Hartree): -352.425455
Heat capacity at 298.15 K (cal/mol K): 38.489
Atomization energy at 0 K (kcal/mol): -2363.3137281471
Atomization energy at 298.15 K (kcal/mol): -2379.3484656241
Atomization enthalpy at 298.15 K (kcal/mol): -2393.575349672
Atomization free energy at 298.15 K (kcal/mol): -2195.5096639301