Molecule SMILES: CC1=C(O)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.03431, 1.4349, 0.98013
Dipole moment mu (Debye): 2.6486
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1156.7979
Zero-point vibrational energy (Hartree): 0.124187
Internal energy at 0 K (Hartree): -437.933104
Internal energy at 298.15 K (Hartree): -437.924762
Enthalpy at 298.15 K (Hartree): -437.923818
Free energy at 298.15 K (Hartree): -437.96623
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1655.0813428781
Atomization energy at 298.15 K (kcal/mol): -1664.067271758
Atomization enthalpy at 298.15 K (kcal/mol): -1672.957191761
Atomization free energy at 298.15 K (kcal/mol): -1546.105619902