Molecule SMILES: OCCOC1CC1O
Rotational constants A, B, C (GHz): 3.06035, 1.68757, 1.39449
Dipole moment mu (Debye): 2.2584
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 954.1948
Zero-point vibrational energy (Hartree): 0.153062
Internal energy at 0 K (Hartree): -422.035359
Internal energy at 298.15 K (Hartree): -422.027019
Enthalpy at 298.15 K (Hartree): -422.026075
Free energy at 298.15 K (Hartree): -422.068212
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1634.6810252881
Atomization energy at 298.15 K (kcal/mol): -1645.444687165
Atomization enthalpy at 298.15 K (kcal/mol): -1655.521226687
Atomization free energy at 298.15 K (kcal/mol): -1514.656751349