Molecule SMILES: CC(O)CC(C=O)C#N
Rotational constants A, B, C (GHz): 1.99018, 1.07558, 0.82648
Dipole moment mu (Debye): 3.1717
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1435.9842
Zero-point vibrational energy (Hartree): 0.144466
Internal energy at 0 K (Hartree): -439.108602
Internal energy at 298.15 K (Hartree): -439.09841
Enthalpy at 298.15 K (Hartree): -439.097466
Free energy at 298.15 K (Hartree): -439.144766
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -1764.8652974461
Atomization energy at 298.15 K (kcal/mol): -1774.4674401641
Atomization enthalpy at 298.15 K (kcal/mol): -1784.543352177
Atomization free energy at 298.15 K (kcal/mol): -1644.4249850401