Molecule SMILES: COc1conc1C=O
Rotational constants A, B, C (GHz): 2.64432, 1.35335, 0.90035
Dipole moment mu (Debye): 6.2539
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1206.891
Zero-point vibrational energy (Hartree): 0.099721
Internal energy at 0 K (Hartree): -473.799169
Internal energy at 298.15 K (Hartree): -473.791034
Enthalpy at 298.15 K (Hartree): -473.79009
Free energy at 298.15 K (Hartree): -473.832564
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1434.7026921141
Atomization energy at 298.15 K (kcal/mol): -1442.04078236
Atomization enthalpy at 298.15 K (kcal/mol): -1449.744710353
Atomization free energy at 298.15 K (kcal/mol): -1339.010707159