Molecule SMILES: OCC1OCC1N1CC1
Rotational constants A, B, C (GHz): 2.97701, 1.10131, 0.87803
Dipole moment mu (Debye): 3.4946
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1342.8474
Zero-point vibrational energy (Hartree): 0.170818
Internal energy at 0 K (Hartree): -440.219997
Internal energy at 298.15 K (Hartree): -440.211012
Enthalpy at 298.15 K (Hartree): -440.210068
Free energy at 298.15 K (Hartree): -440.254629
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1834.4240425871
Atomization energy at 298.15 K (kcal/mol): -1846.560694156
Atomization enthalpy at 298.15 K (kcal/mol): -1857.822598179
Atomization free energy at 298.15 K (kcal/mol): -1699.6514246211