Molecule SMILES: N#CC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.92018, 1.64067, 1.30768
Dipole moment mu (Debye): 6.1992
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 972.8652
Zero-point vibrational energy (Hartree): 0.127209
Internal energy at 0 K (Hartree): -396.88426
Internal energy at 298.15 K (Hartree): -396.87733
Enthalpy at 298.15 K (Hartree): -396.876386
Free energy at 298.15 K (Hartree): -396.9157
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1600.232036206
Atomization energy at 298.15 K (kcal/mol): -1610.104007794
Atomization enthalpy at 298.15 K (kcal/mol): -1618.993927797
Atomization free energy at 298.15 K (kcal/mol): -1490.094166562