Molecule SMILES: C1CN1CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.12312, 0.8998, 0.76921
Dipole moment mu (Debye): 1.3897
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1445.9592
Zero-point vibrational energy (Hartree): 0.134403
Internal energy at 0 K (Hartree): -455.15437
Internal energy at 298.15 K (Hartree): -455.145088
Enthalpy at 298.15 K (Hartree): -455.144144
Free energy at 298.15 K (Hartree): -455.18955
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1644.980958014
Atomization energy at 298.15 K (kcal/mol): -1654.264953669
Atomization enthalpy at 298.15 K (kcal/mol): -1663.747869677
Atomization free energy at 298.15 K (kcal/mol): -1530.300550719