Molecule SMILES: C#CC12CNC1=NCC2
Rotational constants A, B, C (GHz): 2.33669, 1.83255, 1.33036
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1003.5501
Zero-point vibrational energy (Hartree): 0.137283
Internal energy at 0 K (Hartree): -380.812152
Internal energy at 298.15 K (Hartree): -380.804481
Enthalpy at 298.15 K (Hartree): -380.803537
Free energy at 298.15 K (Hartree): -380.844053
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1703.5877885781
Atomization energy at 298.15 K (kcal/mol): -1713.8839562501
Atomization enthalpy at 298.15 K (kcal/mol): -1723.366872258
Atomization free energy at 298.15 K (kcal/mol): -1587.361826616