Molecule SMILES: C(OC1CC1)C1CN1
Rotational constants A, B, C (GHz): 7.55328, 0.88218, 0.8423
Dipole moment mu (Debye): 2.484
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1389.673
Zero-point vibrational energy (Hartree): 0.165199
Internal energy at 0 K (Hartree): -365.002847
Internal energy at 298.15 K (Hartree): -364.994511
Enthalpy at 298.15 K (Hartree): -364.993567
Free energy at 298.15 K (Hartree): -365.03682
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1738.684366948
Atomization energy at 298.15 K (kcal/mol): -1750.339719114
Atomization enthalpy at 298.15 K (kcal/mol): -1761.009254641
Atomization free energy at 298.15 K (kcal/mol): -1612.881362628