Molecule SMILES: OC(C=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.18358, 1.54529, 1.1036
Dipole moment mu (Debye): 3.4293
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1075.9001
Zero-point vibrational energy (Hartree): 0.098331
Internal energy at 0 K (Hartree): -473.80152
Internal energy at 298.15 K (Hartree): -473.792924
Enthalpy at 298.15 K (Hartree): -473.791979
Free energy at 298.15 K (Hartree): -473.835701
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1436.1779657731
Atomization energy at 298.15 K (kcal/mol): -1443.2267743701
Atomization enthalpy at 298.15 K (kcal/mol): -1450.9300748541
Atomization free energy at 298.15 K (kcal/mol): -1340.979202892