Molecule SMILES: C1COCCN1CCO
Rotational constants A, B, C (GHz): 3.22485, 0.96825, 0.89814
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1395.5269
Zero-point vibrational energy (Hartree): 0.196317
Internal energy at 0 K (Hartree): -441.470782
Internal energy at 298.15 K (Hartree): -441.461966
Enthalpy at 298.15 K (Hartree): -441.461021
Free energy at 298.15 K (Hartree): -441.50474
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1991.451267238
Atomization energy at 298.15 K (kcal/mol): -2005.4710733161
Atomization enthalpy at 298.15 K (kcal/mol): -2017.9183418401
Atomization free energy at 298.15 K (kcal/mol): -1842.884746434