Molecule SMILES: CN=C(C#C)OC=O
Rotational constants A, B, C (GHz): 3.4256, 1.36361, 0.98907
Dipole moment mu (Debye): 4.4305
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1106.4082
Zero-point vibrational energy (Hartree): 0.091959
Internal energy at 0 K (Hartree): -398.582726
Internal energy at 298.15 K (Hartree): -398.574118
Enthalpy at 298.15 K (Hartree): -398.573174
Free energy at 298.15 K (Hartree): -398.616468
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1339.406665338
Atomization energy at 298.15 K (kcal/mol): -1345.559391083
Atomization enthalpy at 298.15 K (kcal/mol): -1352.67095058
Atomization free energy at 298.15 K (kcal/mol): -1253.315568083