Molecule SMILES: OC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.89777, 1.49728, 1.18713
Dipole moment mu (Debye): 2.293
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 960.0679
Zero-point vibrational energy (Hartree): 0.093539
Internal energy at 0 K (Hartree): -398.571677
Internal energy at 298.15 K (Hartree): -398.563615
Enthalpy at 298.15 K (Hartree): -398.56267
Free energy at 298.15 K (Hartree): -398.604505
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1332.4733183971
Atomization energy at 298.15 K (kcal/mol): -1338.968664056
Atomization enthalpy at 298.15 K (kcal/mol): -1346.079596044
Atomization free energy at 298.15 K (kcal/mol): -1245.8086779161