Molecule SMILES: CC(OC(=N)C#C)C=O
Rotational constants A, B, C (GHz): 3.73473, 0.84679, 0.76079
Dipole moment mu (Debye): 3.268
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1470.411
Zero-point vibrational energy (Hartree): 0.120197
Internal energy at 0 K (Hartree): -437.861771
Internal energy at 298.15 K (Hartree): -437.851999
Enthalpy at 298.15 K (Hartree): -437.851054
Free energy at 298.15 K (Hartree): -437.897335
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1610.319243381
Atomization energy at 298.15 K (kcal/mol): -1618.407834391
Atomization enthalpy at 298.15 K (kcal/mol): -1627.297126885
Atomization free energy at 298.15 K (kcal/mol): -1502.873387347