Molecule SMILES: OC1CCC2OC12C#N
Rotational constants A, B, C (GHz): 2.5449, 1.58602, 1.169
Dipole moment mu (Debye): 4.7929
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1050.9339
Zero-point vibrational energy (Hartree): 0.124856
Internal energy at 0 K (Hartree): -437.887632
Internal energy at 298.15 K (Hartree): -437.879752
Enthalpy at 298.15 K (Hartree): -437.878808
Free energy at 298.15 K (Hartree): -437.920092
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1626.5472536301
Atomization energy at 298.15 K (kcal/mol): -1635.8230916681
Atomization enthalpy at 298.15 K (kcal/mol): -1644.713011671
Atomization free energy at 298.15 K (kcal/mol): -1517.15360966