Molecule SMILES: N#CC12NC1C1CC2N1
Rotational constants A, B, C (GHz): 3.48773, 1.52176, 1.32658
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 962.5578
Zero-point vibrational energy (Hartree): 0.127969
Internal energy at 0 K (Hartree): -396.869295
Internal energy at 298.15 K (Hartree): -396.862739
Enthalpy at 298.15 K (Hartree): -396.861795
Free energy at 298.15 K (Hartree): -396.900197
Heat capacity at 298.15 K (cal/mol K): 26.672
Atomization energy at 0 K (kcal/mol): -1590.841364021
Atomization energy at 298.15 K (kcal/mol): -1600.948023975
Atomization enthalpy at 298.15 K (kcal/mol): -1609.837943978
Atomization free energy at 298.15 K (kcal/mol): -1480.365894535