Molecule SMILES: CC1=C(ON=N1)C1CO1
Rotational constants A, B, C (GHz): 3.1039, 1.40067, 1.03496
Dipole moment mu (Debye): 3.4226
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1104.7689
Zero-point vibrational energy (Hartree): 0.111506
Internal energy at 0 K (Hartree): -453.90315
Internal energy at 298.15 K (Hartree): -453.895167
Enthalpy at 298.15 K (Hartree): -453.894223
Free energy at 298.15 K (Hartree): -453.936532
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1487.680766948
Atomization energy at 298.15 K (kcal/mol): -1496.0027913061
Atomization enthalpy at 298.15 K (kcal/mol): -1504.2997153041
Atomization free energy at 298.15 K (kcal/mol): -1385.243060243