Molecule SMILES: N#CC12C3C1C1C3NC21
Rotational constants A, B, C (GHz): 3.916, 1.52929, 1.38112
Dipole moment mu (Debye): 5.4487
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 924.8613
Zero-point vibrational energy (Hartree): 0.115239
Internal energy at 0 K (Hartree): -379.591433
Internal energy at 298.15 K (Hartree): -379.585283
Enthalpy at 298.15 K (Hartree): -379.584339
Free energy at 298.15 K (Hartree): -379.621948
Heat capacity at 298.15 K (cal/mol K): 25.211
Atomization energy at 0 K (kcal/mol): -1565.427249521
Atomization energy at 298.15 K (kcal/mol): -1574.9007528941
Atomization enthalpy at 298.15 K (kcal/mol): -1583.197676892
Atomization free energy at 298.15 K (kcal/mol): -1461.702521857