Molecule SMILES: C1C=CC2C3OC=NC123
Rotational constants A, B, C (GHz): 4.17367, 1.58087, 1.31407
Dipole moment mu (Debye): 1.3045
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 942.3796
Zero-point vibrational energy (Hartree): 0.127065
Internal energy at 0 K (Hartree): -400.753492
Internal energy at 298.15 K (Hartree): -400.747252
Enthalpy at 298.15 K (Hartree): -400.746307
Free energy at 298.15 K (Hartree): -400.783815
Heat capacity at 298.15 K (cal/mol K): 25.836
Atomization energy at 0 K (kcal/mol): -1679.0490491331
Atomization energy at 298.15 K (kcal/mol): -1689.3546294401
Atomization enthalpy at 298.15 K (kcal/mol): -1698.243921934
Atomization free energy at 298.15 K (kcal/mol): -1568.5704421021