Molecule SMILES: O=CC1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.20563, 1.09813, 1.03042
Dipole moment mu (Debye): 3.8469
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1128.7068
Zero-point vibrational energy (Hartree): 0.099866
Internal energy at 0 K (Hartree): -473.823122
Internal energy at 298.15 K (Hartree): -473.81503
Enthalpy at 298.15 K (Hartree): -473.814086
Free energy at 298.15 K (Hartree): -473.857148
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1449.7334151911
Atomization energy at 298.15 K (kcal/mol): -1457.098488324
Atomization enthalpy at 298.15 K (kcal/mol): -1464.802416317
Atomization free energy at 298.15 K (kcal/mol): -1354.437388415