Molecule SMILES: CC#CCCNCC#N
Rotational constants A, B, C (GHz): 11.07548, 0.4198, 0.40898
Dipole moment mu (Debye): 4.4268
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 2558.9009
Zero-point vibrational energy (Hartree): 0.157487
Internal energy at 0 K (Hartree): -382.048843
Internal energy at 298.15 K (Hartree): -382.037894
Enthalpy at 298.15 K (Hartree): -382.03695
Free energy at 298.15 K (Hartree): -382.088111
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1851.770901383
Atomization energy at 298.15 K (kcal/mol): -1861.7872000411
Atomization enthalpy at 298.15 K (kcal/mol): -1872.456108059
Atomization free energy at 298.15 K (kcal/mol): -1726.7968364521