Molecule SMILES: CCOCCN1CC1
Rotational constants A, B, C (GHz): 7.06508, 0.7359, 0.72793
Dipole moment mu (Debye): 0.9507
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1637.0349
Zero-point vibrational energy (Hartree): 0.187451
Internal energy at 0 K (Hartree): -366.219633
Internal energy at 298.15 K (Hartree): -366.210173
Enthalpy at 298.15 K (Hartree): -366.209229
Free energy at 298.15 K (Hartree): -366.255197
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1874.376913108
Atomization energy at 298.15 K (kcal/mol): -1887.104050646
Atomization enthalpy at 298.15 K (kcal/mol): -1898.959578183
Atomization free energy at 298.15 K (kcal/mol): -1736.201313835