Molecule SMILES: CN=C1C=C(O)OC=N1
Rotational constants A, B, C (GHz): 4.13774, 1.13172, 0.89354
Dipole moment mu (Debye): 4.0282
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1239.1606
Zero-point vibrational energy (Hartree): 0.112559
Internal energy at 0 K (Hartree): -453.97233
Internal energy at 298.15 K (Hartree): -453.964153
Enthalpy at 298.15 K (Hartree): -453.963208
Free energy at 298.15 K (Hartree): -454.005339
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1531.091839568
Atomization energy at 298.15 K (kcal/mol): -1539.29212718
Atomization enthalpy at 298.15 K (kcal/mol): -1547.588423669
Atomization free energy at 298.15 K (kcal/mol): -1428.420072006