Molecule SMILES: OC1(CNC(=O)C1)C#C
Rotational constants A, B, C (GHz): 3.5144, 1.10588, 1.07235
Dipole moment mu (Debye): 4.7203
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1158.2395
Zero-point vibrational energy (Hartree): 0.123246
Internal energy at 0 K (Hartree): -437.890783
Internal energy at 298.15 K (Hartree): -437.882132
Enthalpy at 298.15 K (Hartree): -437.881188
Free energy at 298.15 K (Hartree): -437.924034
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1628.524534489
Atomization energy at 298.15 K (kcal/mol): -1637.3165630881
Atomization enthalpy at 298.15 K (kcal/mol): -1646.206483091
Atomization free energy at 298.15 K (kcal/mol): -1519.627250138