Molecule SMILES: OC1C(CC#C)NC1=O
Rotational constants A, B, C (GHz): 3.18878, 1.06286, 0.8752
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1288.1865
Zero-point vibrational energy (Hartree): 0.122359
Internal energy at 0 K (Hartree): -437.865014
Internal energy at 298.15 K (Hartree): -437.855805
Enthalpy at 298.15 K (Hartree): -437.854861
Free energy at 298.15 K (Hartree): -437.899647
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -1612.354255068
Atomization energy at 298.15 K (kcal/mol): -1620.7961336451
Atomization enthalpy at 298.15 K (kcal/mol): -1629.686053648
Atomization free energy at 298.15 K (kcal/mol): -1504.3241881551