Molecule SMILES: N=C1OC2=C(O1)C=CN2
Rotational constants A, B, C (GHz): 5.25578, 1.37699, 1.09112
Dipole moment mu (Debye): 4.8708
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1009.2798
Zero-point vibrational energy (Hartree): 0.091258
Internal energy at 0 K (Hartree): -452.760628
Internal energy at 298.15 K (Hartree): -452.753818
Enthalpy at 298.15 K (Hartree): -452.752873
Free energy at 298.15 K (Hartree): -452.792302
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1398.589549164
Atomization energy at 298.15 K (kcal/mol): -1405.8705360911
Atomization enthalpy at 298.15 K (kcal/mol): -1412.98084057
Atomization free energy at 298.15 K (kcal/mol): -1308.451018859