Molecule SMILES: COC1C2COCC12O
Rotational constants A, B, C (GHz): 2.30448, 1.54183, 1.20657
Dipole moment mu (Debye): 1.921
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1112.122
Zero-point vibrational energy (Hartree): 0.158212
Internal energy at 0 K (Hartree): -460.126006
Internal energy at 298.15 K (Hartree): -460.117035
Enthalpy at 298.15 K (Hartree): -460.116091
Free energy at 298.15 K (Hartree): -460.159672
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1787.7147826631
Atomization energy at 298.15 K (kcal/mol): -1798.9716666141
Atomization enthalpy at 298.15 K (kcal/mol): -1809.640574632
Atomization free energy at 298.15 K (kcal/mol): -1659.0735551361