Molecule SMILES: CN=COCC(O)C#C
Rotational constants A, B, C (GHz): 5.14513, 0.67843, 0.62855
Dipole moment mu (Debye): 3.8875
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1762.1543
Zero-point vibrational energy (Hartree): 0.143713
Internal energy at 0 K (Hartree): -439.032304
Internal energy at 298.15 K (Hartree): -439.021871
Enthalpy at 298.15 K (Hartree): -439.020927
Free energy at 298.15 K (Hartree): -439.068533
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1716.9876157641
Atomization energy at 298.15 K (kcal/mol): -1726.438528813
Atomization enthalpy at 298.15 K (kcal/mol): -1736.514440826
Atomization free energy at 298.15 K (kcal/mol): -1596.588091443