Molecule SMILES: CC1OCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.08649, 1.73328, 1.1244
Dipole moment mu (Debye): 4.2203
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1086.6224
Zero-point vibrational energy (Hartree): 0.123454
Internal energy at 0 K (Hartree): -437.919107
Internal energy at 298.15 K (Hartree): -437.910656
Enthalpy at 298.15 K (Hartree): -437.909712
Free energy at 298.15 K (Hartree): -437.95261
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1646.2980994051
Atomization energy at 298.15 K (kcal/mol): -1655.215629804
Atomization enthalpy at 298.15 K (kcal/mol): -1664.105549807
Atomization free energy at 298.15 K (kcal/mol): -1537.558947322