Molecule SMILES: CN1C=NCC1(C)C#N
Rotational constants A, B, C (GHz): 2.2529, 1.57526, 1.30098
Dipole moment mu (Debye): 3.6621
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1067.4881
Zero-point vibrational energy (Hartree): 0.147743
Internal energy at 0 K (Hartree): -398.152398
Internal energy at 298.15 K (Hartree): -398.14328
Enthalpy at 298.15 K (Hartree): -398.142336
Free energy at 298.15 K (Hartree): -398.186388
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1768.148424534
Atomization energy at 298.15 K (kcal/mol): -1778.424511918
Atomization enthalpy at 298.15 K (kcal/mol): -1788.500423931
Atomization free energy at 298.15 K (kcal/mol): -1646.239741068