Molecule SMILES: CC(OC=N)(C=O)C#C
Rotational constants A, B, C (GHz): 2.19625, 1.25466, 1.00051
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1231.897
Zero-point vibrational energy (Hartree): 0.119171
Internal energy at 0 K (Hartree): -437.843818
Internal energy at 298.15 K (Hartree): -437.833821
Enthalpy at 298.15 K (Hartree): -437.832877
Free energy at 298.15 K (Hartree): -437.879087
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1599.053574304
Atomization energy at 298.15 K (kcal/mol): -1607.0009757891
Atomization enthalpy at 298.15 K (kcal/mol): -1615.890895792
Atomization free energy at 298.15 K (kcal/mol): -1491.4226031151