Molecule SMILES: COCCc1cc[nH]c1
Rotational constants A, B, C (GHz): 5.49225, 0.66941, 0.64037
Dipole moment mu (Debye): 2.3932
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1778.8527
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -403.174029
Internal energy at 298.15 K (Hartree): -403.164699
Enthalpy at 298.15 K (Hartree): -403.163755
Free energy at 298.15 K (Hartree): -403.20942
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1942.2545616381
Atomization energy at 298.15 K (kcal/mol): -1954.175350111
Atomization enthalpy at 298.15 K (kcal/mol): -1965.437254134
Atomization free energy at 298.15 K (kcal/mol): -1808.2142466751