Molecule SMILES: c1cocc1OCCO
Rotational constants A, B, C (GHz): 5.43788, 0.78227, 0.7161
Dipole moment mu (Debye): 1.0602
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1533.0859
Zero-point vibrational energy (Hartree): 0.136074
Internal energy at 0 K (Hartree): -458.967788
Internal energy at 298.15 K (Hartree): -458.95935
Enthalpy at 298.15 K (Hartree): -458.958406
Free energy at 298.15 K (Hartree): -459.001941
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1688.7741836151
Atomization energy at 298.15 K (kcal/mol): -1698.588424375
Atomization enthalpy at 298.15 K (kcal/mol): -1708.0713403831
Atomization free energy at 298.15 K (kcal/mol): -1573.809514743