Molecule SMILES: OCC12CN1CC2C#N
Rotational constants A, B, C (GHz): 2.03801, 1.62686, 1.10277
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1121.4071
Zero-point vibrational energy (Hartree): 0.136216
Internal energy at 0 K (Hartree): -417.965972
Internal energy at 298.15 K (Hartree): -417.957454
Enthalpy at 298.15 K (Hartree): -417.956509
Free energy at 298.15 K (Hartree): -417.999732
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1663.4353701951
Atomization energy at 298.15 K (kcal/mol): -1673.199410235
Atomization enthalpy at 298.15 K (kcal/mol): -1682.681698734
Atomization free energy at 298.15 K (kcal/mol): -1548.119923792