Molecule SMILES: N#CC12NC3=NCC1C23
Rotational constants A, B, C (GHz): 4.18663, 1.42787, 1.23152
Dipole moment mu (Debye): 3.8534
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 966.9868
Zero-point vibrational energy (Hartree): 0.101341
Internal energy at 0 K (Hartree): -395.595097
Internal energy at 298.15 K (Hartree): -395.588348
Enthalpy at 298.15 K (Hartree): -395.587404
Free energy at 298.15 K (Hartree): -395.626129
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1419.122271153
Atomization energy at 298.15 K (kcal/mol): -1427.330716382
Atomization enthalpy at 298.15 K (kcal/mol): -1435.034644375
Atomization free energy at 298.15 K (kcal/mol): -1322.099339609