Molecule SMILES: CC1CC=C(C)CC1C
Rotational constants A, B, C (GHz): 2.71885, 1.19475, 0.99145
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 94.79
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1363.7933
Zero-point vibrational energy (Hartree): 0.229294
Internal energy at 0 K (Hartree): -352.393239
Internal energy at 298.15 K (Hartree): -352.383366
Enthalpy at 298.15 K (Hartree): -352.382422
Free energy at 298.15 K (Hartree): -352.427192
Heat capacity at 298.15 K (cal/mol K): 38.561
Atomization energy at 0 K (kcal/mol): -2364.405593807
Atomization energy at 298.15 K (kcal/mol): -2380.4296636311
Atomization enthalpy at 298.15 K (kcal/mol): -2394.656547679
Atomization free energy at 298.15 K (kcal/mol): -2196.599647063