Molecule SMILES: CC(CC#C)NC=O
Rotational constants A, B, C (GHz): 3.37059, 1.29404, 0.99713
Dipole moment mu (Debye): 3.325
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1154.4977
Zero-point vibrational energy (Hartree): 0.140073
Internal energy at 0 K (Hartree): -363.860356
Internal energy at 298.15 K (Hartree): -363.851203
Enthalpy at 298.15 K (Hartree): -363.850259
Free energy at 298.15 K (Hartree): -363.894531
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1649.6126019431
Atomization energy at 298.15 K (kcal/mol): -1658.9781737681
Atomization enthalpy at 298.15 K (kcal/mol): -1668.461717285
Atomization free energy at 298.15 K (kcal/mol): -1537.307316213