Molecule SMILES: N#CC1=NC2CC2N1
Rotational constants A, B, C (GHz): 6.59883, 1.4922, 1.33141
Dipole moment mu (Debye): 5.1085
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 877.2133
Zero-point vibrational energy (Hartree): 0.097443
Internal energy at 0 K (Hartree): -357.644015
Internal energy at 298.15 K (Hartree): -357.63763
Enthalpy at 298.15 K (Hartree): -357.636686
Free energy at 298.15 K (Hartree): -357.674438
Heat capacity at 298.15 K (cal/mol K): 24.319
Atomization energy at 0 K (kcal/mol): -1353.666807363
Atomization energy at 298.15 K (kcal/mol): -1361.214485615
Atomization enthalpy at 298.15 K (kcal/mol): -1368.326045112
Atomization free energy at 298.15 K (kcal/mol): -1265.388841243