Molecule SMILES: ON=C1CC2CN2C1=N
Rotational constants A, B, C (GHz): 3.17057, 1.4684, 1.10543
Dipole moment mu (Debye): 3.5098
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1067.3816
Zero-point vibrational energy (Hartree): 0.125504
Internal energy at 0 K (Hartree): -434.004865
Internal energy at 298.15 K (Hartree): -433.997258
Enthalpy at 298.15 K (Hartree): -433.996314
Free energy at 298.15 K (Hartree): -434.037232
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1539.236906388
Atomization energy at 298.15 K (kcal/mol): -1548.683426874
Atomization enthalpy at 298.15 K (kcal/mol): -1557.573346877
Atomization free energy at 298.15 K (kcal/mol): -1429.4247139151