Molecule SMILES: c1coc2c1COC2=O
Rotational constants A, B, C (GHz): 3.39191, 1.68538, 1.13396
Dipole moment mu (Debye): 5.4637
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 971.656
Zero-point vibrational energy (Hartree): 0.091942
Internal energy at 0 K (Hartree): -456.619188
Internal energy at 298.15 K (Hartree): -456.612921
Enthalpy at 298.15 K (Hartree): -456.611977
Free energy at 298.15 K (Hartree): -456.649997
Heat capacity at 298.15 K (cal/mol K): 24.02
Atomization energy at 0 K (kcal/mol): -1470.7097860431
Atomization energy at 298.15 K (kcal/mol): -1478.3321378661
Atomization enthalpy at 298.15 K (kcal/mol): -1485.443069854
Atomization free energy at 298.15 K (kcal/mol): -1380.3886506191