Molecule SMILES: OCC1OCC1CC#N
Rotational constants A, B, C (GHz): 3.87848, 0.84969, 0.74342
Dipole moment mu (Debye): 1.5539
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1475.0855
Zero-point vibrational energy (Hartree): 0.147443
Internal energy at 0 K (Hartree): -439.071047
Internal energy at 298.15 K (Hartree): -439.061836
Enthalpy at 298.15 K (Hartree): -439.060892
Free energy at 298.15 K (Hartree): -439.106383
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1741.2991969511
Atomization energy at 298.15 K (kcal/mol): -1751.5169259981
Atomization enthalpy at 298.15 K (kcal/mol): -1761.5928380111
Atomization free energy at 298.15 K (kcal/mol): -1620.339307093