Molecule SMILES: COc1concc1=O
Rotational constants A, B, C (GHz): 2.70336, 1.54992, 0.99136
Dipole moment mu (Debye): 3.8227
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1111.1974
Zero-point vibrational energy (Hartree): 0.100495
Internal energy at 0 K (Hartree): -473.794837
Internal energy at 298.15 K (Hartree): -473.787177
Enthalpy at 298.15 K (Hartree): -473.786233
Free energy at 298.15 K (Hartree): -473.827284
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1431.984323126
Atomization energy at 298.15 K (kcal/mol): -1439.620480147
Atomization enthalpy at 298.15 K (kcal/mol): -1447.32440814
Atomization free energy at 298.15 K (kcal/mol): -1335.697459639