Molecule SMILES: CN1CCOCC1CO
Rotational constants A, B, C (GHz): 2.26789, 1.46538, 1.05559
Dipole moment mu (Debye): 2.1634
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1215.3508
Zero-point vibrational energy (Hartree): 0.195966
Internal energy at 0 K (Hartree): -441.470139
Internal energy at 298.15 K (Hartree): -441.461224
Enthalpy at 298.15 K (Hartree): -441.46028
Free energy at 298.15 K (Hartree): -441.503561
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1991.0477789511
Atomization energy at 298.15 K (kcal/mol): -2005.005461638
Atomization enthalpy at 298.15 K (kcal/mol): -2017.453357671
Atomization free energy at 298.15 K (kcal/mol): -1842.144913323