Molecule SMILES: c1c(nco1)C#CC=O
Rotational constants A, B, C (GHz): 8.1716, 0.66529, 0.61521
Dipole moment mu (Debye): 3.7636
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1643.7263
Zero-point vibrational energy (Hartree): 0.077635
Internal energy at 0 K (Hartree): -435.490173
Internal energy at 298.15 K (Hartree): -435.482542
Enthalpy at 298.15 K (Hartree): -435.481598
Free energy at 298.15 K (Hartree): -435.523723
Heat capacity at 298.15 K (cal/mol K): 25.907
Atomization energy at 0 K (kcal/mol): -1377.8233938271
Atomization energy at 298.15 K (kcal/mol): -1383.7012706301
Atomization enthalpy at 298.15 K (kcal/mol): -1390.219206613
Atomization free energy at 298.15 K (kcal/mol): -1295.8556582111