Molecule SMILES: COCC1OCC11CN1
Rotational constants A, B, C (GHz): 2.63715, 1.17798, 0.90403
Dipole moment mu (Debye): 2.3142
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1336.899
Zero-point vibrational energy (Hartree): 0.170103
Internal energy at 0 K (Hartree): -440.217944
Internal energy at 298.15 K (Hartree): -440.20867
Enthalpy at 298.15 K (Hartree): -440.207726
Free energy at 298.15 K (Hartree): -440.252691
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1833.1357666101
Atomization energy at 298.15 K (kcal/mol): -1845.091068078
Atomization enthalpy at 298.15 K (kcal/mol): -1856.352972101
Atomization free energy at 298.15 K (kcal/mol): -1698.4353121791