Molecule SMILES: N=C1OC2=C(O1)N=CN2
Rotational constants A, B, C (GHz): 5.36775, 1.40812, 1.11549
Dipole moment mu (Debye): 3.8726
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 974.4894
Zero-point vibrational energy (Hartree): 0.080004
Internal energy at 0 K (Hartree): -468.814003
Internal energy at 298.15 K (Hartree): -468.80755
Enthalpy at 298.15 K (Hartree): -468.806606
Free energy at 298.15 K (Hartree): -468.845184
Heat capacity at 298.15 K (cal/mol K): 24.415
Atomization energy at 0 K (kcal/mol): -1283.4786706951
Atomization energy at 298.15 K (kcal/mol): -1290.094498082
Atomization enthalpy at 298.15 K (kcal/mol): -1296.612434065
Atomization free energy at 298.15 K (kcal/mol): -1199.40815242