Molecule SMILES: OC1C2OC1C2CC#N
Rotational constants A, B, C (GHz): 4.07354, 0.93357, 0.89591
Dipole moment mu (Debye): 3.0871
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1291.5269
Zero-point vibrational energy (Hartree): 0.124147
Internal energy at 0 K (Hartree): -437.819916
Internal energy at 298.15 K (Hartree): -437.812114
Enthalpy at 298.15 K (Hartree): -437.81117
Free energy at 298.15 K (Hartree): -437.85306
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1584.0548541861
Atomization energy at 298.15 K (kcal/mol): -1593.3796379261
Atomization enthalpy at 298.15 K (kcal/mol): -1602.269557929
Atomization free energy at 298.15 K (kcal/mol): -1475.0904263721