Molecule SMILES: COCC12NC1C1NC21
Rotational constants A, B, C (GHz): 5.0385, 0.95965, 0.90939
Dipole moment mu (Debye): 3.5804
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1336.2641
Zero-point vibrational energy (Hartree): 0.158623
Internal energy at 0 K (Hartree): -419.075733
Internal energy at 298.15 K (Hartree): -419.06725
Enthalpy at 298.15 K (Hartree): -419.066305
Free energy at 298.15 K (Hartree): -419.109208
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1731.9687656301
Atomization energy at 298.15 K (kcal/mol): -1743.531873973
Atomization enthalpy at 298.15 K (kcal/mol): -1754.200154482
Atomization free energy at 298.15 K (kcal/mol): -1603.10351739