Molecule SMILES: COCCc1ccc[nH]1
Rotational constants A, B, C (GHz): 5.4393, 0.6817, 0.65408
Dipole moment mu (Debye): 1.9361
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1757.0018
Zero-point vibrational energy (Hartree): 0.171591
Internal energy at 0 K (Hartree): -403.175674
Internal energy at 298.15 K (Hartree): -403.166321
Enthalpy at 298.15 K (Hartree): -403.165377
Free energy at 298.15 K (Hartree): -403.211176
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1943.2868139431
Atomization energy at 298.15 K (kcal/mol): -1955.193169709
Atomization enthalpy at 298.15 K (kcal/mol): -1966.455073732
Atomization free energy at 298.15 K (kcal/mol): -1809.3161524791