Molecule SMILES: OCC12CN1C(C2)C#N
Rotational constants A, B, C (GHz): 2.54936, 1.35693, 1.05783
Dipole moment mu (Debye): 4.8878
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1150.88
Zero-point vibrational energy (Hartree): 0.136205
Internal energy at 0 K (Hartree): -417.967174
Internal energy at 298.15 K (Hartree): -417.958834
Enthalpy at 298.15 K (Hartree): -417.95789
Free energy at 298.15 K (Hartree): -418.00054
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1664.189636013
Atomization energy at 298.15 K (kcal/mol): -1674.065372655
Atomization enthalpy at 298.15 K (kcal/mol): -1683.548288663
Atomization free energy at 298.15 K (kcal/mol): -1548.6269510641