Molecule SMILES: OC12COC1CC2C#N
Rotational constants A, B, C (GHz): 2.47019, 1.44814, 1.32342
Dipole moment mu (Debye): 2.8641
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1027.5177
Zero-point vibrational energy (Hartree): 0.123808
Internal energy at 0 K (Hartree): -437.857882
Internal energy at 298.15 K (Hartree): -437.84977
Enthalpy at 298.15 K (Hartree): -437.848826
Free energy at 298.15 K (Hartree): -437.890891
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1607.8788608801
Atomization energy at 298.15 K (kcal/mol): -1617.00911683
Atomization enthalpy at 298.15 K (kcal/mol): -1625.899036833
Atomization free energy at 298.15 K (kcal/mol): -1498.8297193511