Molecule SMILES: c1c(con1)C2COC2
Rotational constants A, B, C (GHz): 4.99468, 0.95145, 0.90457
Dipole moment mu (Debye): 1.7368
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1267.0828
Zero-point vibrational energy (Hartree): 0.125711
Internal energy at 0 K (Hartree): -437.848126
Internal energy at 298.15 K (Hartree): -437.840653
Enthalpy at 298.15 K (Hartree): -437.839709
Free energy at 298.15 K (Hartree): -437.882008
Heat capacity at 298.15 K (cal/mol K): 26.731
Atomization energy at 0 K (kcal/mol): -1601.7568830761
Atomization energy at 298.15 K (kcal/mol): -1611.288117277
Atomization enthalpy at 298.15 K (kcal/mol): -1620.1780372801
Atomization free energy at 298.15 K (kcal/mol): -1493.255556904