Molecule SMILES: C(C#N)C(CC#N)C=O
Rotational constants A, B, C (GHz): 3.23969, 0.90661, 0.75509
Dipole moment mu (Debye): 5.666
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1416.6923
Zero-point vibrational energy (Hartree): 0.11041
Internal energy at 0 K (Hartree): -416.837463
Internal energy at 298.15 K (Hartree): -416.827932
Enthalpy at 298.15 K (Hartree): -416.826988
Free energy at 298.15 K (Hartree): -416.873658
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1583.1374360281
Atomization energy at 298.15 K (kcal/mol): -1590.488703963
Atomization enthalpy at 298.15 K (kcal/mol): -1598.785627961
Atomization free energy at 298.15 K (kcal/mol): -1482.7209358121