Molecule SMILES: COC1(C)CN=C(N)O1
Rotational constants A, B, C (GHz): 2.75791, 1.29615, 1.14979
Dipole moment mu (Debye): 2.4072
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1167.6453
Zero-point vibrational energy (Hartree): 0.15889
Internal energy at 0 K (Hartree): -456.372188
Internal energy at 298.15 K (Hartree): -456.362947
Enthalpy at 298.15 K (Hartree): -456.362003
Free energy at 298.15 K (Hartree): -456.405991
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -1781.3210934621
Atomization energy at 298.15 K (kcal/mol): -1792.407922474
Atomization enthalpy at 298.15 K (kcal/mol): -1803.076830492
Atomization free energy at 298.15 K (kcal/mol): -1652.405644502