Molecule SMILES: N=C1CC2=C(O1)N=CN2
Rotational constants A, B, C (GHz): 4.97908, 1.35324, 1.07112
Dipole moment mu (Debye): 4.5802
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1035.1495
Zero-point vibrational energy (Hartree): 0.104457
Internal energy at 0 K (Hartree): -432.903001
Internal energy at 298.15 K (Hartree): -432.896397
Enthalpy at 298.15 K (Hartree): -432.895453
Free energy at 298.15 K (Hartree): -432.934128
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1475.6589495261
Atomization energy at 298.15 K (kcal/mol): -1483.957756051
Atomization enthalpy at 298.15 K (kcal/mol): -1491.661684044
Atomization free energy at 298.15 K (kcal/mol): -1378.439607665