Molecule SMILES: N#CC1C2NC1C1NC21
Rotational constants A, B, C (GHz): 4.1246, 1.32521, 1.24531
Dipole moment mu (Debye): 6.6687
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1008.0178
Zero-point vibrational energy (Hartree): 0.127863
Internal energy at 0 K (Hartree): -396.86536
Internal energy at 298.15 K (Hartree): -396.858823
Enthalpy at 298.15 K (Hartree): -396.857879
Free energy at 298.15 K (Hartree): -396.896233
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1588.372116106
Atomization energy at 298.15 K (kcal/mol): -1598.490698731
Atomization enthalpy at 298.15 K (kcal/mol): -1607.380618734
Atomization free energy at 298.15 K (kcal/mol): -1477.878448859