Molecule SMILES: C(C(=O)C(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 3.36246, 0.98257, 0.86096
Dipole moment mu (Debye): 4.0976
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1313.6028
Zero-point vibrational energy (Hartree): 0.097125
Internal energy at 0 K (Hartree): -510.992757
Internal energy at 298.15 K (Hartree): -510.982791
Enthalpy at 298.15 K (Hartree): -510.981847
Free energy at 298.15 K (Hartree): -511.029057
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1419.505051643
Atomization energy at 298.15 K (kcal/mol): -1425.693545401
Atomization enthalpy at 298.15 K (kcal/mol): -1433.3974733941
Atomization free energy at 298.15 K (kcal/mol): -1325.379956661