Molecule SMILES: CC(OC=N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.1124, 1.36239, 0.87357
Dipole moment mu (Debye): 2.4774
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1285.9515
Zero-point vibrational energy (Hartree): 0.12008
Internal energy at 0 K (Hartree): -437.855236
Internal energy at 298.15 K (Hartree): -437.845207
Enthalpy at 298.15 K (Hartree): -437.844263
Free energy at 298.15 K (Hartree): -437.893009
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1606.218472066
Atomization energy at 298.15 K (kcal/mol): -1614.1457932631
Atomization enthalpy at 298.15 K (kcal/mol): -1623.035713266
Atomization free energy at 298.15 K (kcal/mol): -1500.1587834131