Molecule SMILES: CC1=CC(=N)N=C(C)O1
Rotational constants A, B, C (GHz): 1.99826, 1.84238, 0.97011
Dipole moment mu (Debye): 4.1974
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1199.0198
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -418.062127
Internal energy at 298.15 K (Hartree): -418.053575
Enthalpy at 298.15 K (Hartree): -418.052631
Free energy at 298.15 K (Hartree): -418.095392
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1723.77349809
Atomization energy at 298.15 K (kcal/mol): -1733.5162028241
Atomization enthalpy at 298.15 K (kcal/mol): -1742.9991188321
Atomization free energy at 298.15 K (kcal/mol): -1608.1474347321