Molecule SMILES: O=CC#CC1NC1C#N
Rotational constants A, B, C (GHz): 3.1884, 0.81811, 0.68296
Dipole moment mu (Debye): 5.2689
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1536.225
Zero-point vibrational energy (Hartree): 0.087848
Internal energy at 0 K (Hartree): -415.556589
Internal energy at 298.15 K (Hartree): -415.547849
Enthalpy at 298.15 K (Hartree): -415.546905
Free energy at 298.15 K (Hartree): -415.591837
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1407.229093076
Atomization energy at 298.15 K (kcal/mol): -1413.2996151421
Atomization enthalpy at 298.15 K (kcal/mol): -1420.41054713
Atomization free energy at 298.15 K (kcal/mol): -1319.589303609