Molecule SMILES: OC1CC(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.03745, 1.20521, 1.00506
Dipole moment mu (Debye): 3.3785
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1175.6579
Zero-point vibrational energy (Hartree): 0.1242
Internal energy at 0 K (Hartree): -437.890529
Internal energy at 298.15 K (Hartree): -437.882082
Enthalpy at 298.15 K (Hartree): -437.881138
Free energy at 298.15 K (Hartree): -437.923857
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1628.3651472031
Atomization energy at 298.15 K (kcal/mol): -1637.2851876381
Atomization enthalpy at 298.15 K (kcal/mol): -1646.1751076411
Atomization free energy at 298.15 K (kcal/mol): -1519.516181045