Molecule SMILES: COc1cc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 2.9871, 1.41447, 0.96574
Dipole moment mu (Debye): 4.3114
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1151.1924
Zero-point vibrational energy (Hartree): 0.114617
Internal energy at 0 K (Hartree): -454.020417
Internal energy at 298.15 K (Hartree): -454.012719
Enthalpy at 298.15 K (Hartree): -454.011775
Free energy at 298.15 K (Hartree): -454.052888
Heat capacity at 298.15 K (cal/mol K): 28.412
Atomization energy at 0 K (kcal/mol): -1561.2668648511
Atomization energy at 298.15 K (kcal/mol): -1569.767729274
Atomization enthalpy at 298.15 K (kcal/mol): -1578.064653272
Atomization free energy at 298.15 K (kcal/mol): -1458.257497447