Molecule SMILES: C1OC1C1=NOC=C1
Rotational constants A, B, C (GHz): 6.40433, 1.42377, 1.26206
Dipole moment mu (Debye): 2.3742
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 911.2736
Zero-point vibrational energy (Hartree): 0.096265
Internal energy at 0 K (Hartree): -398.565047
Internal energy at 298.15 K (Hartree): -398.558688
Enthalpy at 298.15 K (Hartree): -398.557744
Free energy at 298.15 K (Hartree): -398.596207
Heat capacity at 298.15 K (cal/mol K): 23.072
Atomization energy at 0 K (kcal/mol): -1328.312933727
Atomization energy at 298.15 K (kcal/mol): -1335.876927213
Atomization enthalpy at 298.15 K (kcal/mol): -1342.98848671
Atomization free energy at 298.15 K (kcal/mol): -1240.601608234