Molecule SMILES: CC#CCC1NC1C#N
Rotational constants A, B, C (GHz): 4.81997, 0.66058, 0.613
Dipole moment mu (Debye): 4.9146
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1795.8282
Zero-point vibrational energy (Hartree): 0.134683
Internal energy at 0 K (Hartree): -380.832451
Internal energy at 298.15 K (Hartree): -380.822634
Enthalpy at 298.15 K (Hartree): -380.82169
Free energy at 298.15 K (Hartree): -380.869993
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1716.325593769
Atomization energy at 298.15 K (kcal/mol): -1725.2751271271
Atomization enthalpy at 298.15 K (kcal/mol): -1734.758043135
Atomization free energy at 298.15 K (kcal/mol): -1603.6394100761