Molecule SMILES: COCCc1cc[nH]n1
Rotational constants A, B, C (GHz): 5.59226, 0.68252, 0.65904
Dipole moment mu (Debye): 2.7019
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1727.3298
Zero-point vibrational energy (Hartree): 0.160344
Internal energy at 0 K (Hartree): -419.21906
Internal energy at 298.15 K (Hartree): -419.209929
Enthalpy at 298.15 K (Hartree): -419.208985
Free energy at 298.15 K (Hartree): -419.254811
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1821.9077480731
Atomization energy at 298.15 K (kcal/mol): -1833.0642305841
Atomization enthalpy at 298.15 K (kcal/mol): -1843.733138602
Atomization free energy at 298.15 K (kcal/mol): -1694.4707103171