Molecule SMILES: C1CN1C1CCC=C1
Rotational constants A, B, C (GHz): 5.24192, 1.38809, 1.16299
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1055.939
Zero-point vibrational energy (Hartree): 0.166992
Internal energy at 0 K (Hartree): -327.904195
Internal energy at 298.15 K (Hartree): -327.896821
Enthalpy at 298.15 K (Hartree): -327.895876
Free energy at 298.15 K (Hartree): -327.936145
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1813.455201843
Atomization energy at 298.15 K (kcal/mol): -1825.714845176
Atomization enthalpy at 298.15 K (kcal/mol): -1836.383753194
Atomization free energy at 298.15 K (kcal/mol): -1686.638770488