Molecule SMILES: CC12NC3C1NC(=O)C23
Rotational constants A, B, C (GHz): 3.01585, 1.57619, 1.40461
Dipole moment mu (Debye): 2.403
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 971.9219
Zero-point vibrational energy (Hartree): 0.137667
Internal energy at 0 K (Hartree): -417.978658
Internal energy at 298.15 K (Hartree): -417.971427
Enthalpy at 298.15 K (Hartree): -417.970482
Free energy at 298.15 K (Hartree): -418.01003
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1671.395949369
Atomization energy at 298.15 K (kcal/mol): -1681.967593492
Atomization enthalpy at 298.15 K (kcal/mol): -1691.449881991
Atomization free energy at 298.15 K (kcal/mol): -1554.582011474