Molecule SMILES: N=C1ON=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.46308, 1.72205, 1.28989
Dipole moment mu (Debye): 4.3528
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 930.0418
Zero-point vibrational energy (Hartree): 0.102381
Internal energy at 0 K (Hartree): -432.78462
Internal energy at 298.15 K (Hartree): -432.778154
Enthalpy at 298.15 K (Hartree): -432.777209
Free energy at 298.15 K (Hartree): -432.815529
Heat capacity at 298.15 K (cal/mol K): 25.545
Atomization energy at 0 K (kcal/mol): -1401.373806597
Atomization energy at 298.15 K (kcal/mol): -1409.759209364
Atomization enthalpy at 298.15 K (kcal/mol): -1417.462509848
Atomization free energy at 298.15 K (kcal/mol): -1304.017667774