Molecule SMILES: OC1CCOCC1O
Rotational constants A, B, C (GHz): 2.99196, 2.01082, 1.478
Dipole moment mu (Debye): 1.6806
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 885.4422
Zero-point vibrational energy (Hartree): 0.155675
Internal energy at 0 K (Hartree): -422.080994
Internal energy at 298.15 K (Hartree): -422.073614
Enthalpy at 298.15 K (Hartree): -422.07267
Free energy at 298.15 K (Hartree): -422.112256
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1663.317398503
Atomization energy at 298.15 K (kcal/mol): -1674.68346902
Atomization enthalpy at 298.15 K (kcal/mol): -1684.760008542
Atomization free energy at 298.15 K (kcal/mol): -1542.2947577451