Molecule SMILES: CC(OC=N)C(O)C#C
Rotational constants A, B, C (GHz): 2.06128, 1.30715, 0.84068
Dipole moment mu (Debye): 3.7053
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1347.7894
Zero-point vibrational energy (Hartree): 0.143604
Internal energy at 0 K (Hartree): -439.040811
Internal energy at 298.15 K (Hartree): -439.03031
Enthalpy at 298.15 K (Hartree): -439.029365
Free energy at 298.15 K (Hartree): -439.076988
Heat capacity at 298.15 K (cal/mol K): 36.982
Atomization energy at 0 K (kcal/mol): -1722.3258348271
Atomization energy at 298.15 K (kcal/mol): -1731.734077264
Atomization enthalpy at 298.15 K (kcal/mol): -1741.809361768
Atomization free energy at 298.15 K (kcal/mol): -1601.893680038