Molecule SMILES: CN=C1ON=CC=C1O
Rotational constants A, B, C (GHz): 2.49407, 1.67716, 1.00908
Dipole moment mu (Debye): 3.9043
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1116.5394
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -453.920849
Internal energy at 298.15 K (Hartree): -453.912676
Enthalpy at 298.15 K (Hartree): -453.911732
Free energy at 298.15 K (Hartree): -453.954012
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1498.787048739
Atomization energy at 298.15 K (kcal/mol): -1506.989846387
Atomization enthalpy at 298.15 K (kcal/mol): -1515.286770385
Atomization free energy at 298.15 K (kcal/mol): -1396.211917563