Molecule SMILES: OC1(COC(=O)C1)C#N
Rotational constants A, B, C (GHz): 3.61484, 1.11832, 1.09197
Dipole moment mu (Debye): 2.168
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1105.7694
Zero-point vibrational energy (Hartree): 0.100449
Internal energy at 0 K (Hartree): -473.869958
Internal energy at 298.15 K (Hartree): -473.861968
Enthalpy at 298.15 K (Hartree): -473.861024
Free energy at 298.15 K (Hartree): -473.902745
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1479.1234267151
Atomization energy at 298.15 K (kcal/mol): -1486.552505766
Atomization enthalpy at 298.15 K (kcal/mol): -1494.256433759
Atomization free energy at 298.15 K (kcal/mol): -1383.049916288