Molecule SMILES: C(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.41748, 1.98109, 1.45062
Dipole moment mu (Debye): 3.4036
Isotropic polarizability alpha (Bohr^3): 44.64
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.1217
HOMO-LUMO gap (Hartree): 0.1265
Electronic spatial extent r2 (Bohr^2): 744.7672
Zero-point vibrational energy (Hartree): 0.064746
Internal energy at 0 K (Hartree): -396.486691
Internal energy at 298.15 K (Hartree): -396.479503
Enthalpy at 298.15 K (Hartree): -396.478559
Free energy at 298.15 K (Hartree): -396.518789
Heat capacity at 298.15 K (cal/mol K): 23.759
Atomization energy at 0 K (kcal/mol): -1046.658656622
Atomization energy at 298.15 K (kcal/mol): -1051.035531897
Atomization enthalpy at 298.15 K (kcal/mol): -1056.368730888
Atomization free energy at 298.15 K (kcal/mol): -981.777991076