Molecule SMILES: CCCC1C=CCC1C
Rotational constants A, B, C (GHz): 2.56125, 0.9971, 0.80085
Dipole moment mu (Debye): 0.1152
Isotropic polarizability alpha (Bohr^3): 94.44
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1576.3417
Zero-point vibrational energy (Hartree): 0.229468
Internal energy at 0 K (Hartree): -352.379696
Internal energy at 298.15 K (Hartree): -352.369714
Enthalpy at 298.15 K (Hartree): -352.36877
Free energy at 298.15 K (Hartree): -352.414808
Heat capacity at 298.15 K (cal/mol K): 37.916
Atomization energy at 0 K (kcal/mol): -2355.9072394201
Atomization energy at 298.15 K (kcal/mol): -2371.8629107631
Atomization enthalpy at 298.15 K (kcal/mol): -2386.089794811
Atomization free energy at 298.15 K (kcal/mol): -2188.8285756071