Molecule SMILES: O=C1NCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.27006, 1.29321, 0.96709
Dipole moment mu (Debye): 5.4047
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1139.6921
Zero-point vibrational energy (Hartree): 0.100485
Internal energy at 0 K (Hartree): -436.696947
Internal energy at 298.15 K (Hartree): -436.688822
Enthalpy at 298.15 K (Hartree): -436.687877
Free energy at 298.15 K (Hartree): -436.73014
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1507.2333198791
Atomization energy at 298.15 K (kcal/mol): -1514.5783127241
Atomization enthalpy at 298.15 K (kcal/mol): -1522.281613208
Atomization free energy at 298.15 K (kcal/mol): -1411.6706017781