Molecule SMILES: OC1C2C3OC1C23C#N
Rotational constants A, B, C (GHz): 4.14538, 1.2402, 1.15099
Dipole moment mu (Debye): 2.6394
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1035.0874
Zero-point vibrational energy (Hartree): 0.101672
Internal energy at 0 K (Hartree): -436.627565
Internal energy at 298.15 K (Hartree): -436.620649
Enthalpy at 298.15 K (Hartree): -436.619705
Free energy at 298.15 K (Hartree): -436.659005
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1463.6954904411
Atomization energy at 298.15 K (kcal/mol): -1471.7991416671
Atomization enthalpy at 298.15 K (kcal/mol): -1479.50306966
Atomization free energy at 298.15 K (kcal/mol): -1367.032749063