Molecule SMILES: OC1C(COC1=O)C#N
Rotational constants A, B, C (GHz): 3.1395, 1.28268, 0.95371
Dipole moment mu (Debye): 1.8355
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1134.4338
Zero-point vibrational energy (Hartree): 0.10136
Internal energy at 0 K (Hartree): -473.870114
Internal energy at 298.15 K (Hartree): -473.862171
Enthalpy at 298.15 K (Hartree): -473.861227
Free energy at 298.15 K (Hartree): -473.90304
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1479.2213181191
Atomization energy at 298.15 K (kcal/mol): -1486.679890093
Atomization enthalpy at 298.15 K (kcal/mol): -1494.383818086
Atomization free energy at 298.15 K (kcal/mol): -1383.235031443