Molecule SMILES: OC1C(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.58162, 1.33597, 1.18656
Dipole moment mu (Debye): 2.4026
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1060.7167
Zero-point vibrational energy (Hartree): 0.099883
Internal energy at 0 K (Hartree): -473.833897
Internal energy at 298.15 K (Hartree): -473.82566
Enthalpy at 298.15 K (Hartree): -473.824716
Free energy at 298.15 K (Hartree): -473.86771
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1456.4948246661
Atomization energy at 298.15 K (kcal/mol): -1463.7689089941
Atomization enthalpy at 298.15 K (kcal/mol): -1471.4728369871
Atomization free energy at 298.15 K (kcal/mol): -1361.065138473