Molecule SMILES: CC1OC1C1OC1C#N
Rotational constants A, B, C (GHz): 3.62661, 0.97926, 0.84205
Dipole moment mu (Debye): 3.7636
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1345.4258
Zero-point vibrational energy (Hartree): 0.122273
Internal energy at 0 K (Hartree): -437.848015
Internal energy at 298.15 K (Hartree): -437.839252
Enthalpy at 298.15 K (Hartree): -437.838308
Free energy at 298.15 K (Hartree): -437.882498
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1601.687229577
Atomization energy at 298.15 K (kcal/mol): -1610.408977168
Atomization enthalpy at 298.15 K (kcal/mol): -1619.298897171
Atomization free energy at 298.15 K (kcal/mol): -1493.563036314