Molecule SMILES: CC1=C(CC=CCC1)C
Rotational constants A, B, C (GHz): 2.2657, 1.49872, 0.97613
Dipole moment mu (Debye): 0.2205
Isotropic polarizability alpha (Bohr^3): 93.88
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1296.4924
Zero-point vibrational energy (Hartree): 0.205955
Internal energy at 0 K (Hartree): -351.172253
Internal energy at 298.15 K (Hartree): -351.162636
Enthalpy at 298.15 K (Hartree): -351.161692
Free energy at 298.15 K (Hartree): -351.206703
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -2226.0775098471
Atomization energy at 298.15 K (kcal/mol): -2240.4851164871
Atomization enthalpy at 298.15 K (kcal/mol): -2253.526008525
Atomization free energy at 298.15 K (kcal/mol): -2071.9543968481