Molecule SMILES: CCC1C=C(C)CC1C
Rotational constants A, B, C (GHz): 2.278, 1.16995, 0.86927
Dipole moment mu (Debye): 0.2378
Isotropic polarizability alpha (Bohr^3): 95.75
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1486.9537
Zero-point vibrational energy (Hartree): 0.228682
Internal energy at 0 K (Hartree): -352.38712
Internal energy at 298.15 K (Hartree): -352.376924
Enthalpy at 298.15 K (Hartree): -352.37598
Free energy at 298.15 K (Hartree): -352.421865
Heat capacity at 298.15 K (cal/mol K): 38.916
Atomization energy at 0 K (kcal/mol): -2360.565866236
Atomization energy at 298.15 K (kcal/mol): -2376.3872506531
Atomization enthalpy at 298.15 K (kcal/mol): -2390.614134701
Atomization free energy at 298.15 K (kcal/mol): -2193.2569066201