Molecule SMILES: OCC12OC1CC2C#N
Rotational constants A, B, C (GHz): 2.04664, 1.72158, 1.1251
Dipole moment mu (Debye): 5.238
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1088.1723
Zero-point vibrational energy (Hartree): 0.123612
Internal energy at 0 K (Hartree): -437.852779
Internal energy at 298.15 K (Hartree): -437.84438
Enthalpy at 298.15 K (Hartree): -437.843436
Free energy at 298.15 K (Hartree): -437.886413
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1604.6766824531
Atomization energy at 298.15 K (kcal/mol): -1613.62684332
Atomization enthalpy at 298.15 K (kcal/mol): -1622.516763323
Atomization free energy at 298.15 K (kcal/mol): -1496.019734049