Molecule SMILES: CC1NC(CC#C)C1=O
Rotational constants A, B, C (GHz): 3.32369, 0.95037, 0.80243
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1434.296
Zero-point vibrational energy (Hartree): 0.145057
Internal energy at 0 K (Hartree): -401.912232
Internal energy at 298.15 K (Hartree): -401.902698
Enthalpy at 298.15 K (Hartree): -401.901754
Free energy at 298.15 K (Hartree): -401.947297
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1778.3172078791
Atomization energy at 298.15 K (kcal/mol): -1788.332879028
Atomization enthalpy at 298.15 K (kcal/mol): -1798.408791041
Atomization free energy at 298.15 K (kcal/mol): -1657.443286754