Molecule SMILES: CC(O)(CCC#N)C=O
Rotational constants A, B, C (GHz): 2.7736, 0.86906, 0.76985
Dipole moment mu (Debye): 4.208
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1490.0114
Zero-point vibrational energy (Hartree): 0.144065
Internal energy at 0 K (Hartree): -439.110637
Internal energy at 298.15 K (Hartree): -439.100365
Enthalpy at 298.15 K (Hartree): -439.09942
Free energy at 298.15 K (Hartree): -439.146798
Heat capacity at 298.15 K (cal/mol K): 36.017
Atomization energy at 0 K (kcal/mol): -1766.1422782611
Atomization energy at 298.15 K (kcal/mol): -1775.694220259
Atomization enthalpy at 298.15 K (kcal/mol): -1785.769504763
Atomization free energy at 298.15 K (kcal/mol): -1645.7000833281