Molecule SMILES: OC(CNC=O)C#C
Rotational constants A, B, C (GHz): 4.49885, 1.02646, 0.87085
Dipole moment mu (Debye): 3.5684
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1248.3606
Zero-point vibrational energy (Hartree): 0.116892
Internal energy at 0 K (Hartree): -399.78213
Internal energy at 298.15 K (Hartree): -399.773244
Enthalpy at 298.15 K (Hartree): -399.772299
Free energy at 298.15 K (Hartree): -399.816485
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1464.19185006
Atomization energy at 298.15 K (kcal/mol): -1471.947233791
Atomization enthalpy at 298.15 K (kcal/mol): -1480.244157789
Atomization free energy at 298.15 K (kcal/mol): -1365.11445405