Molecule SMILES: O=C1COC(CC#N)C1
Rotational constants A, B, C (GHz): 4.22451, 0.94297, 0.87872
Dipole moment mu (Debye): 3.1346
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1291.8671
Zero-point vibrational energy (Hartree): 0.12383
Internal energy at 0 K (Hartree): -437.919392
Internal energy at 298.15 K (Hartree): -437.911079
Enthalpy at 298.15 K (Hartree): -437.910135
Free energy at 298.15 K (Hartree): -437.953351
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1646.4769394701
Atomization energy at 298.15 K (kcal/mol): -1655.481066111
Atomization enthalpy at 298.15 K (kcal/mol): -1664.3709861141
Atomization free energy at 298.15 K (kcal/mol): -1538.023931491