Molecule SMILES: COCCc1c[nH]cn1
Rotational constants A, B, C (GHz): 5.70043, 0.68929, 0.65356
Dipole moment mu (Debye): 3.6738
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1725.449
Zero-point vibrational energy (Hartree): 0.160333
Internal energy at 0 K (Hartree): -419.236188
Internal energy at 298.15 K (Hartree): -419.22709
Enthalpy at 298.15 K (Hartree): -419.226146
Free energy at 298.15 K (Hartree): -419.271409
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1832.6557222251
Atomization energy at 298.15 K (kcal/mol): -1843.8329125331
Atomization enthalpy at 298.15 K (kcal/mol): -1854.501820551
Atomization free energy at 298.15 K (kcal/mol): -1704.886104699