Molecule SMILES: OCC12OCC1C2C#N
Rotational constants A, B, C (GHz): 2.54074, 1.37348, 1.08398
Dipole moment mu (Debye): 3.6671
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1125.5347
Zero-point vibrational energy (Hartree): 0.123694
Internal energy at 0 K (Hartree): -437.844787
Internal energy at 298.15 K (Hartree): -437.836348
Enthalpy at 298.15 K (Hartree): -437.835403
Free energy at 298.15 K (Hartree): -437.878325
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1599.6616305251
Atomization energy at 298.15 K (kcal/mol): -1608.586691032
Atomization enthalpy at 298.15 K (kcal/mol): -1617.475983526
Atomization free energy at 298.15 K (kcal/mol): -1490.9444412571