Molecule SMILES: COC1C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.53831, 1.4329, 1.18103
Dipole moment mu (Debye): 2.1643
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1111.6123
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -455.08757
Internal energy at 298.15 K (Hartree): -455.078736
Enthalpy at 298.15 K (Hartree): -455.077791
Free energy at 298.15 K (Hartree): -455.121254
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1603.0633568141
Atomization energy at 298.15 K (kcal/mol): -1612.628476501
Atomization enthalpy at 298.15 K (kcal/mol): -1622.110765
Atomization free energy at 298.15 K (kcal/mol): -1487.4441960551