Molecule SMILES: CC1OC(C)=NC1C#C
Rotational constants A, B, C (GHz): 2.65738, 1.35636, 1.02743
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1205.1883
Zero-point vibrational energy (Hartree): 0.145975
Internal energy at 0 K (Hartree): -401.94373
Internal energy at 298.15 K (Hartree): -401.934488
Enthalpy at 298.15 K (Hartree): -401.933544
Free energy at 298.15 K (Hartree): -401.978194
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1798.0824863611
Atomization energy at 298.15 K (kcal/mol): -1808.281390138
Atomization enthalpy at 298.15 K (kcal/mol): -1818.357302151
Atomization free energy at 298.15 K (kcal/mol): -1676.831432327