Molecule SMILES: CC1(C)NC=NC1C#C
Rotational constants A, B, C (GHz): 2.30814, 1.60118, 1.21078
Dipole moment mu (Debye): 3.0916
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1100.4601
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -382.052599
Internal energy at 298.15 K (Hartree): -382.043571
Enthalpy at 298.15 K (Hartree): -382.042626
Free energy at 298.15 K (Hartree): -382.08582
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1854.127825187
Atomization energy at 298.15 K (kcal/mol): -1865.349568634
Atomization enthalpy at 298.15 K (kcal/mol): -1876.017849143
Atomization free energy at 298.15 K (kcal/mol): -1725.359213333