Molecule SMILES: CC1OC=NCC1O
Rotational constants A, B, C (GHz): 3.08151, 2.13819, 1.57893
Dipole moment mu (Debye): 1.4921
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 851.8306
Zero-point vibrational energy (Hartree): 0.142913
Internal energy at 0 K (Hartree): -401.014187
Internal energy at 298.15 K (Hartree): -401.006409
Enthalpy at 298.15 K (Hartree): -401.005464
Free energy at 298.15 K (Hartree): -401.046202
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1609.467086159
Atomization energy at 298.15 K (kcal/mol): -1619.69485535
Atomization enthalpy at 298.15 K (kcal/mol): -1629.177771358
Atomization free energy at 298.15 K (kcal/mol): -1495.550357317