Molecule SMILES: CN=C1OC=NC=C1O
Rotational constants A, B, C (GHz): 2.56793, 1.64998, 1.01084
Dipole moment mu (Debye): 1.1432
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1113.4904
Zero-point vibrational energy (Hartree): 0.11256
Internal energy at 0 K (Hartree): -453.966334
Internal energy at 298.15 K (Hartree): -453.958109
Enthalpy at 298.15 K (Hartree): -453.957164
Free energy at 298.15 K (Hartree): -453.999984
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1527.329295604
Atomization energy at 298.15 K (kcal/mol): -1535.499462784
Atomization enthalpy at 298.15 K (kcal/mol): -1543.795759273
Atomization free energy at 298.15 K (kcal/mol): -1425.059761311