Molecule SMILES: CN1C2C3NC3(C#C)C12
Rotational constants A, B, C (GHz): 2.59318, 1.70878, 1.22909
Dipole moment mu (Debye): 0.82
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1029.1732
Zero-point vibrational energy (Hartree): 0.135398
Internal energy at 0 K (Hartree): -380.747654
Internal energy at 298.15 K (Hartree): -380.739692
Enthalpy at 298.15 K (Hartree): -380.738748
Free energy at 298.15 K (Hartree): -380.779844
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1663.114713096
Atomization energy at 298.15 K (kcal/mol): -1673.228275649
Atomization enthalpy at 298.15 K (kcal/mol): -1682.711191657
Atomization free energy at 298.15 K (kcal/mol): -1547.070101235