Molecule SMILES: CN1C2C3NC(=O)C1C23
Rotational constants A, B, C (GHz): 2.57286, 2.0552, 1.55351
Dipole moment mu (Debye): 3.6429
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 896.0626
Zero-point vibrational energy (Hartree): 0.137822
Internal energy at 0 K (Hartree): -417.988503
Internal energy at 298.15 K (Hartree): -417.981338
Enthalpy at 298.15 K (Hartree): -417.980393
Free energy at 298.15 K (Hartree): -418.019848
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1677.573775474
Atomization energy at 298.15 K (kcal/mol): -1688.186835191
Atomization enthalpy at 298.15 K (kcal/mol): -1697.66912369
Atomization free energy at 298.15 K (kcal/mol): -1560.742894836