Molecule SMILES: COc1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 2.57009, 1.34797, 0.88923
Dipole moment mu (Debye): 5.6856
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1247.0738
Zero-point vibrational energy (Hartree): 0.124774
Internal energy at 0 K (Hartree): -437.921956
Internal energy at 298.15 K (Hartree): -437.913557
Enthalpy at 298.15 K (Hartree): -437.912613
Free energy at 298.15 K (Hartree): -437.955223
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1648.0858725461
Atomization energy at 298.15 K (kcal/mol): -1657.036033413
Atomization enthalpy at 298.15 K (kcal/mol): -1665.925953416
Atomization free energy at 298.15 K (kcal/mol): -1539.198628339