Molecule SMILES: OC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.93785, 1.81049, 1.66645
Dipole moment mu (Debye): 2.5121
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 836.6104
Zero-point vibrational energy (Hartree): 0.093604
Internal energy at 0 K (Hartree): -398.572233
Internal energy at 298.15 K (Hartree): -398.564276
Enthalpy at 298.15 K (Hartree): -398.563332
Free energy at 298.15 K (Hartree): -398.604468
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1332.822213401
Atomization energy at 298.15 K (kcal/mol): -1339.3834475051
Atomization enthalpy at 298.15 K (kcal/mol): -1346.495007002
Atomization free energy at 298.15 K (kcal/mol): -1245.785460083