Molecule SMILES: CC12NC3C1NC23C#C
Rotational constants A, B, C (GHz): 2.57278, 1.55913, 1.4356
Dipole moment mu (Debye): 1.0339
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1006.5665
Zero-point vibrational energy (Hartree): 0.135273
Internal energy at 0 K (Hartree): -380.726788
Internal energy at 298.15 K (Hartree): -380.718866
Enthalpy at 298.15 K (Hartree): -380.717922
Free energy at 298.15 K (Hartree): -380.75891
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1650.021110302
Atomization energy at 298.15 K (kcal/mol): -1660.159773215
Atomization enthalpy at 298.15 K (kcal/mol): -1669.642689223
Atomization free energy at 298.15 K (kcal/mol): -1533.933827829