Molecule SMILES: CC12NC3(C#C)C1NC23
Rotational constants A, B, C (GHz): 3.86372, 1.34142, 1.13343
Dipole moment mu (Debye): 1.1451
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1089.4613
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -380.726176
Internal energy at 298.15 K (Hartree): -380.718264
Enthalpy at 298.15 K (Hartree): -380.717319
Free energy at 298.15 K (Hartree): -380.758231
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1649.637074794
Atomization energy at 298.15 K (kcal/mol): -1659.782012797
Atomization enthalpy at 298.15 K (kcal/mol): -1669.264301296
Atomization free energy at 298.15 K (kcal/mol): -1533.5077492181