Molecule SMILES: C1OC2C3NC3C12
Rotational constants A, B, C (GHz): 5.39413, 2.9941, 2.78965
Dipole moment mu (Debye): 3.0039
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 554.0052
Zero-point vibrational energy (Hartree): 0.115414
Internal energy at 0 K (Hartree): -324.485913
Internal energy at 298.15 K (Hartree): -324.480807
Enthalpy at 298.15 K (Hartree): -324.479863
Free energy at 298.15 K (Hartree): -324.51449
Heat capacity at 298.15 K (cal/mol K): 20.615
Atomization energy at 0 K (kcal/mol): -1318.836920318
Atomization energy at 298.15 K (kcal/mol): -1328.075735325
Atomization enthalpy at 298.15 K (kcal/mol): -1335.780918336
Atomization free energy at 298.15 K (kcal/mol): -1225.516919383