Molecule SMILES: CC(=O)N1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.04465, 1.51756, 1.4952
Dipole moment mu (Debye): 4.7625
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 967.8699
Zero-point vibrational energy (Hartree): 0.134877
Internal energy at 0 K (Hartree): -417.928833
Internal energy at 298.15 K (Hartree): -417.920913
Enthalpy at 298.15 K (Hartree): -417.919968
Free energy at 298.15 K (Hartree): -417.961586
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1640.130313444
Atomization energy at 298.15 K (kcal/mol): -1650.269603866
Atomization enthalpy at 298.15 K (kcal/mol): -1659.751892365
Atomization free energy at 298.15 K (kcal/mol): -1524.1829654781