Molecule SMILES: CC1=C(OC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.88089, 1.37715, 0.93719
Dipole moment mu (Debye): 3.6741
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1177.0251
Zero-point vibrational energy (Hartree): 0.099182
Internal energy at 0 K (Hartree): -436.682335
Internal energy at 298.15 K (Hartree): -436.674104
Enthalpy at 298.15 K (Hartree): -436.67316
Free energy at 298.15 K (Hartree): -436.715165
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1498.0641583711
Atomization energy at 298.15 K (kcal/mol): -1505.342635262
Atomization enthalpy at 298.15 K (kcal/mol): -1513.046563255
Atomization free energy at 298.15 K (kcal/mol): -1402.273654503