Molecule SMILES: COC12COC1C2(C)O
Rotational constants A, B, C (GHz): 2.28763, 1.62173, 1.17909
Dipole moment mu (Debye): 0.6909
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1115.2723
Zero-point vibrational energy (Hartree): 0.156006
Internal energy at 0 K (Hartree): -460.090998
Internal energy at 298.15 K (Hartree): -460.081518
Enthalpy at 298.15 K (Hartree): -460.080573
Free energy at 298.15 K (Hartree): -460.125101
Heat capacity at 298.15 K (cal/mol K): 35.074
Atomization energy at 0 K (kcal/mol): -1765.7469475911
Atomization energy at 298.15 K (kcal/mol): -1776.684429461
Atomization enthalpy at 298.15 K (kcal/mol): -1787.35270997
Atomization free energy at 298.15 K (kcal/mol): -1637.379941497