Molecule SMILES: O=CCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.53338, 1.47654, 0.98209
Dipole moment mu (Debye): 3.3813
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1096.6227
Zero-point vibrational energy (Hartree): 0.09212
Internal energy at 0 K (Hartree): -398.621487
Internal energy at 298.15 K (Hartree): -398.613016
Enthalpy at 298.15 K (Hartree): -398.612072
Free energy at 298.15 K (Hartree): -398.655973
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1363.7295416871
Atomization energy at 298.15 K (kcal/mol): -1369.968236165
Atomization enthalpy at 298.15 K (kcal/mol): -1377.079795662
Atomization free energy at 298.15 K (kcal/mol): -1278.1053111281