Molecule SMILES: CC(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.86168, 1.28291, 1.02137
Dipole moment mu (Debye): 3.2044
Isotropic polarizability alpha (Bohr^3): 57.65
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1067.3502
Zero-point vibrational energy (Hartree): 0.093115
Internal energy at 0 K (Hartree): -435.803163
Internal energy at 298.15 K (Hartree): -435.794774
Enthalpy at 298.15 K (Hartree): -435.79383
Free energy at 298.15 K (Hartree): -435.836956
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1341.0570140081
Atomization energy at 298.15 K (kcal/mol): -1347.3465367151
Atomization enthalpy at 298.15 K (kcal/mol): -1354.4580962121
Atomization free energy at 298.15 K (kcal/mol): -1254.74189604