Molecule SMILES: N#CC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 3.61677, 1.17086, 0.98149
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1139.9233
Zero-point vibrational energy (Hartree): 0.102567
Internal energy at 0 K (Hartree): -395.675591
Internal energy at 298.15 K (Hartree): -395.668328
Enthalpy at 298.15 K (Hartree): -395.667384
Free energy at 298.15 K (Hartree): -395.707638
Heat capacity at 298.15 K (cal/mol K): 27.033
Atomization energy at 0 K (kcal/mol): -1469.632980599
Atomization energy at 298.15 K (kcal/mol): -1477.518886202
Atomization enthalpy at 298.15 K (kcal/mol): -1485.222814195
Atomization free energy at 298.15 K (kcal/mol): -1373.24697069