Molecule SMILES: CC(=N)OCC(=O)C#C
Rotational constants A, B, C (GHz): 4.28897, 0.78223, 0.667
Dipole moment mu (Debye): 1.9297
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1613.1849
Zero-point vibrational energy (Hartree): 0.120304
Internal energy at 0 K (Hartree): -437.867351
Internal energy at 298.15 K (Hartree): -437.857361
Enthalpy at 298.15 K (Hartree): -437.856417
Free energy at 298.15 K (Hartree): -437.904161
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1613.820743601
Atomization energy at 298.15 K (kcal/mol): -1621.772537649
Atomization enthalpy at 298.15 K (kcal/mol): -1630.662457652
Atomization free energy at 298.15 K (kcal/mol): -1507.156763781