Molecule SMILES: CC1CCC=C(C)C1
Rotational constants A, B, C (GHz): 3.07001, 1.63904, 1.1317
Dipole moment mu (Debye): 0.1754
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1130.8333
Zero-point vibrational energy (Hartree): 0.201302
Internal energy at 0 K (Hartree): -313.106659
Internal energy at 298.15 K (Hartree): -313.098169
Enthalpy at 298.15 K (Hartree): -313.097225
Free energy at 298.15 K (Hartree): -313.139066
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -2088.764735449
Atomization energy at 298.15 K (kcal/mol): -2102.990364479
Atomization enthalpy at 298.15 K (kcal/mol): -2115.438888021
Atomization free energy at 298.15 K (kcal/mol): -1942.4867399681