Molecule SMILES: CC(=O)C(=N)OCC#C
Rotational constants A, B, C (GHz): 4.05191, 0.8308, 0.69538
Dipole moment mu (Debye): 2.8088
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1558.7932
Zero-point vibrational energy (Hartree): 0.120292
Internal energy at 0 K (Hartree): -437.85976
Internal energy at 298.15 K (Hartree): -437.84988
Enthalpy at 298.15 K (Hartree): -437.848936
Free energy at 298.15 K (Hartree): -437.89585
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1609.057322782
Atomization energy at 298.15 K (kcal/mol): -1617.07814282
Atomization enthalpy at 298.15 K (kcal/mol): -1625.968062823
Atomization free energy at 298.15 K (kcal/mol): -1501.9415364821