Molecule SMILES: CCCC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.31813, 0.77906, 0.66806
Dipole moment mu (Debye): 4.1083
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.1315
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1624.4218
Zero-point vibrational energy (Hartree): 0.12077
Internal energy at 0 K (Hartree): -437.917973
Internal energy at 298.15 K (Hartree): -437.907985
Enthalpy at 298.15 K (Hartree): -437.907041
Free energy at 298.15 K (Hartree): -437.954501
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1645.5865041991
Atomization energy at 298.15 K (kcal/mol): -1653.539553265
Atomization enthalpy at 298.15 K (kcal/mol): -1662.429473268
Atomization free energy at 298.15 K (kcal/mol): -1538.745566841