Molecule SMILES: OC(CNC=O)CC#C
Rotational constants A, B, C (GHz): 4.85195, 0.64836, 0.6044
Dipole moment mu (Debye): 3.2888
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1782.4429
Zero-point vibrational energy (Hartree): 0.144995
Internal energy at 0 K (Hartree): -439.073189
Internal energy at 298.15 K (Hartree): -439.062915
Enthalpy at 298.15 K (Hartree): -439.06197
Free energy at 298.15 K (Hartree): -439.109731
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1742.643321229
Atomization energy at 298.15 K (kcal/mol): -1752.194008209
Atomization enthalpy at 298.15 K (kcal/mol): -1762.269292713
Atomization free energy at 298.15 K (kcal/mol): -1622.440207225