Molecule SMILES: C(=O)C(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.88254, 0.86167, 0.73241
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 58.87
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.1394
HOMO-LUMO gap (Hartree): 0.121
Electronic spatial extent r2 (Bohr^2): 1391.5486
Zero-point vibrational energy (Hartree): 0.074528
Internal energy at 0 K (Hartree): -509.805309
Internal energy at 298.15 K (Hartree): -509.796412
Enthalpy at 298.15 K (Hartree): -509.795467
Free energy at 298.15 K (Hartree): -509.840566
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1302.2223645251
Atomization energy at 298.15 K (kcal/mol): -1307.304559916
Atomization enthalpy at 298.15 K (kcal/mol): -1313.82186839
Atomization free energy at 298.15 K (kcal/mol): -1220.813739428