Molecule SMILES: O=C(C#N)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.96693, 1.27021, 1.01754
Dipole moment mu (Debye): 3.9307
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.3087
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1097.7449
Zero-point vibrational energy (Hartree): 0.076047
Internal energy at 0 K (Hartree): -472.654734
Internal energy at 298.15 K (Hartree): -472.646781
Enthalpy at 298.15 K (Hartree): -472.645837
Free energy at 298.15 K (Hartree): -472.688573
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1344.4110496131
Atomization energy at 298.15 K (kcal/mol): -1350.0862410091
Atomization enthalpy at 298.15 K (kcal/mol): -1356.604176992
Atomization free energy at 298.15 K (kcal/mol): -1262.3686404261