Molecule SMILES: CCC(O)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.06467, 1.28798, 0.99861
Dipole moment mu (Debye): 5.4884
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1258.0662
Zero-point vibrational energy (Hartree): 0.143744
Internal energy at 0 K (Hartree): -439.107709
Internal energy at 298.15 K (Hartree): -439.097301
Enthalpy at 298.15 K (Hartree): -439.096356
Free energy at 298.15 K (Hartree): -439.143625
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -1764.3049319091
Atomization energy at 298.15 K (kcal/mol): -1773.771532683
Atomization enthalpy at 298.15 K (kcal/mol): -1783.846817187
Atomization free energy at 298.15 K (kcal/mol): -1643.708997271