Molecule SMILES: CC1OC(=N)C(C)=C1N
Rotational constants A, B, C (GHz): 2.18025, 1.68021, 1.01544
Dipole moment mu (Debye): 4.8282
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1193.5572
Zero-point vibrational energy (Hartree): 0.159195
Internal energy at 0 K (Hartree): -419.253559
Internal energy at 298.15 K (Hartree): -419.244109
Enthalpy at 298.15 K (Hartree): -419.243165
Free energy at 298.15 K (Hartree): -419.287641
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1843.556181064
Atomization energy at 298.15 K (kcal/mol): -1854.512488204
Atomization enthalpy at 298.15 K (kcal/mol): -1865.181396222
Atomization free energy at 298.15 K (kcal/mol): -1715.0718307871