Molecule SMILES: CCC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.99481, 1.48739, 1.05929
Dipole moment mu (Debye): 1.8794
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.1013
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1078.1764
Zero-point vibrational energy (Hartree): 0.116284
Internal energy at 0 K (Hartree): -399.820311
Internal energy at 298.15 K (Hartree): -399.811421
Enthalpy at 298.15 K (Hartree): -399.810477
Free energy at 298.15 K (Hartree): -399.854304
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1488.1507711891
Atomization energy at 298.15 K (kcal/mol): -1495.903644884
Atomization enthalpy at 298.15 K (kcal/mol): -1504.201196391
Atomization free energy at 298.15 K (kcal/mol): -1388.846216921