Molecule SMILES: COCCn1ccnc1
Rotational constants A, B, C (GHz): 5.69584, 0.70209, 0.67724
Dipole moment mu (Debye): 3.7775
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1683.6025
Zero-point vibrational energy (Hartree): 0.160292
Internal energy at 0 K (Hartree): -419.227264
Internal energy at 298.15 K (Hartree): -419.218197
Enthalpy at 298.15 K (Hartree): -419.217253
Free energy at 298.15 K (Hartree): -419.262729
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1827.055831909
Atomization energy at 298.15 K (kcal/mol): -1838.252474996
Atomization enthalpy at 298.15 K (kcal/mol): -1848.921383014
Atomization free energy at 298.15 K (kcal/mol): -1699.439326579