Molecule SMILES: COCc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.9211, 1.10641, 0.96549
Dipole moment mu (Debye): 0.8289
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1192.5662
Zero-point vibrational energy (Hartree): 0.142946
Internal energy at 0 K (Hartree): -363.883475
Internal energy at 298.15 K (Hartree): -363.875363
Enthalpy at 298.15 K (Hartree): -363.874419
Free energy at 298.15 K (Hartree): -363.91762
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1664.119982514
Atomization energy at 298.15 K (kcal/mol): -1674.138791208
Atomization enthalpy at 298.15 K (kcal/mol): -1683.622334725
Atomization free energy at 298.15 K (kcal/mol): -1551.795871514