Molecule SMILES: CC(=O)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.57925, 0.98018, 0.77594
Dipole moment mu (Debye): 3.7818
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1394.6852
Zero-point vibrational energy (Hartree): 0.110483
Internal energy at 0 K (Hartree): -491.167309
Internal energy at 298.15 K (Hartree): -491.157617
Enthalpy at 298.15 K (Hartree): -491.156673
Free energy at 298.15 K (Hartree): -491.203205
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1516.7670641161
Atomization energy at 298.15 K (kcal/mol): -1524.016048084
Atomization enthalpy at 298.15 K (kcal/mol): -1532.3129720821
Atomization free energy at 298.15 K (kcal/mol): -1415.6508913651