Molecule SMILES: COCCc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.63814, 0.66574, 0.64195
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1755.4911
Zero-point vibrational energy (Hartree): 0.160459
Internal energy at 0 K (Hartree): -419.216416
Internal energy at 298.15 K (Hartree): -419.207276
Enthalpy at 298.15 K (Hartree): -419.206332
Free energy at 298.15 K (Hartree): -419.252016
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1820.2486142771
Atomization energy at 298.15 K (kcal/mol): -1831.3994492071
Atomization enthalpy at 298.15 K (kcal/mol): -1842.068357225
Atomization free energy at 298.15 K (kcal/mol): -1692.7168226621