Molecule SMILES: OC1C2COC1C2C#N
Rotational constants A, B, C (GHz): 3.18548, 1.36457, 1.18283
Dipole moment mu (Debye): 3.5706
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1043.0688
Zero-point vibrational energy (Hartree): 0.126084
Internal energy at 0 K (Hartree): -437.870424
Internal energy at 298.15 K (Hartree): -437.863205
Enthalpy at 298.15 K (Hartree): -437.862261
Free energy at 298.15 K (Hartree): -437.902028
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1615.7490787581
Atomization energy at 298.15 K (kcal/mol): -1625.439700245
Atomization enthalpy at 298.15 K (kcal/mol): -1634.329620248
Atomization free energy at 298.15 K (kcal/mol): -1505.818287084