Molecule SMILES: O=C1CC(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.99681, 1.28785, 1.03874
Dipole moment mu (Debye): 4.4052
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.1068
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1084.2815
Zero-point vibrational energy (Hartree): 0.076976
Internal energy at 0 K (Hartree): -472.670769
Internal energy at 298.15 K (Hartree): -472.663173
Enthalpy at 298.15 K (Hartree): -472.662229
Free energy at 298.15 K (Hartree): -472.704451
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1354.4731564281
Atomization energy at 298.15 K (kcal/mol): -1360.372368537
Atomization enthalpy at 298.15 K (kcal/mol): -1366.89030452
Atomization free energy at 298.15 K (kcal/mol): -1272.332228328