Molecule SMILES: CC1CCC(C)=C1C
Rotational constants A, B, C (GHz): 2.78604, 1.85176, 1.19312
Dipole moment mu (Debye): 0.1763
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1093.7869
Zero-point vibrational energy (Hartree): 0.19968
Internal energy at 0 K (Hartree): -313.106873
Internal energy at 298.15 K (Hartree): -313.097651
Enthalpy at 298.15 K (Hartree): -313.096707
Free energy at 298.15 K (Hartree): -313.140226
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -2088.899022375
Atomization energy at 298.15 K (kcal/mol): -2102.665314817
Atomization enthalpy at 298.15 K (kcal/mol): -2115.113838359
Atomization free energy at 298.15 K (kcal/mol): -1943.214650408