Molecule SMILES: COCc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.02743, 1.11906, 0.99868
Dipole moment mu (Debye): 1.4335
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1155.546
Zero-point vibrational energy (Hartree): 0.131858
Internal energy at 0 K (Hartree): -379.927819
Internal energy at 298.15 K (Hartree): -379.920071
Enthalpy at 298.15 K (Hartree): -379.919127
Free energy at 298.15 K (Hartree): -379.960953
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1543.342070266
Atomization energy at 298.15 K (kcal/mol): -1552.7001119831
Atomization enthalpy at 298.15 K (kcal/mol): -1561.590659495
Atomization free energy at 298.15 K (kcal/mol): -1436.7609216341