Molecule SMILES: CC1NC=NC1(C)C#C
Rotational constants A, B, C (GHz): 2.29013, 1.5315, 1.3298
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1087.4241
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -382.05043
Internal energy at 298.15 K (Hartree): -382.041352
Enthalpy at 298.15 K (Hartree): -382.040408
Free energy at 298.15 K (Hartree): -382.08367
Heat capacity at 298.15 K (cal/mol K): 35.1
Atomization energy at 0 K (kcal/mol): -1852.766758166
Atomization energy at 298.15 K (kcal/mol): -1863.957126163
Atomization enthalpy at 298.15 K (kcal/mol): -1874.626034181
Atomization free energy at 298.15 K (kcal/mol): -1724.010068983