Molecule SMILES: ON=C1CN=C2NCC12
Rotational constants A, B, C (GHz): 3.73287, 1.2559, 0.99406
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1142.4465
Zero-point vibrational energy (Hartree): 0.125876
Internal energy at 0 K (Hartree): -433.994638
Internal energy at 298.15 K (Hartree): -433.987127
Enthalpy at 298.15 K (Hartree): -433.986183
Free energy at 298.15 K (Hartree): -434.026742
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1532.819371845
Atomization energy at 298.15 K (kcal/mol): -1542.326133195
Atomization enthalpy at 298.15 K (kcal/mol): -1551.216053198
Atomization free energy at 298.15 K (kcal/mol): -1422.842144505