Molecule SMILES: COc1ccc(=O)[nH]c1
Rotational constants A, B, C (GHz): 4.87278, 1.02627, 0.85233
Dipole moment mu (Debye): 4.8419
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1293.6134
Zero-point vibrational energy (Hartree): 0.125886
Internal energy at 0 K (Hartree): -437.942641
Internal energy at 298.15 K (Hartree): -437.934805
Enthalpy at 298.15 K (Hartree): -437.933861
Free energy at 298.15 K (Hartree): -437.975173
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1661.065896211
Atomization energy at 298.15 K (kcal/mol): -1670.3693446451
Atomization enthalpy at 298.15 K (kcal/mol): -1679.259264648
Atomization free energy at 298.15 K (kcal/mol): -1551.717432889