Molecule SMILES: OCC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.18611, 1.2514, 0.87946
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1340.9191
Zero-point vibrational energy (Hartree): 0.170107
Internal energy at 0 K (Hartree): -440.214486
Internal energy at 298.15 K (Hartree): -440.204889
Enthalpy at 298.15 K (Hartree): -440.203945
Free energy at 298.15 K (Hartree): -440.250151
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1830.9658404881
Atomization energy at 298.15 K (kcal/mol): -1842.718456549
Atomization enthalpy at 298.15 K (kcal/mol): -1853.980360572
Atomization free energy at 298.15 K (kcal/mol): -1696.841439319