Molecule SMILES: N=C(C#C)N1CC1C#N
Rotational constants A, B, C (GHz): 3.05735, 1.20601, 1.02911
Dipole moment mu (Debye): 4.6375
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1146.3368
Zero-point vibrational energy (Hartree): 0.099531
Internal energy at 0 K (Hartree): -395.66875
Internal energy at 298.15 K (Hartree): -395.660217
Enthalpy at 298.15 K (Hartree): -395.659273
Free energy at 298.15 K (Hartree): -395.70253
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1465.34019153
Atomization energy at 298.15 K (kcal/mol): -1472.429160703
Atomization enthalpy at 298.15 K (kcal/mol): -1480.133088696
Atomization free energy at 298.15 K (kcal/mol): -1370.041654718