Molecule SMILES: OCC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 2.75445, 1.25302, 0.99992
Dipole moment mu (Debye): 4.6871
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1189.1823
Zero-point vibrational energy (Hartree): 0.137157
Internal energy at 0 K (Hartree): -417.92271
Internal energy at 298.15 K (Hartree): -417.914743
Enthalpy at 298.15 K (Hartree): -417.913799
Free energy at 298.15 K (Hartree): -417.95567
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1636.288075837
Atomization energy at 298.15 K (kcal/mol): -1646.3978733361
Atomization enthalpy at 298.15 K (kcal/mol): -1655.880789344
Atomization free energy at 298.15 K (kcal/mol): -1520.470622234