Molecule SMILES: COCCOC1CC1O
Rotational constants A, B, C (GHz): 2.86677, 0.8836, 0.75754
Dipole moment mu (Debye): 2.9609
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1581.5986
Zero-point vibrational energy (Hartree): 0.179751
Internal energy at 0 K (Hartree): -461.312838
Internal energy at 298.15 K (Hartree): -461.302546
Enthalpy at 298.15 K (Hartree): -461.301602
Free energy at 298.15 K (Hartree): -461.350346
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1904.6109242371
Atomization energy at 298.15 K (kcal/mol): -1916.8159742871
Atomization enthalpy at 298.15 K (kcal/mol): -1928.6708743151
Atomization free energy at 298.15 K (kcal/mol): -1765.009624516