Molecule SMILES: CC(C)(C=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.10865, 0.9989, 0.91429
Dipole moment mu (Debye): 3.4738
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1333.3973
Zero-point vibrational energy (Hartree): 0.156509
Internal energy at 0 K (Hartree): -456.397022
Internal energy at 298.15 K (Hartree): -456.386564
Enthalpy at 298.15 K (Hartree): -456.38562
Free energy at 298.15 K (Hartree): -456.432511
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -1796.904651968
Atomization energy at 298.15 K (kcal/mol): -1807.2278025271
Atomization enthalpy at 298.15 K (kcal/mol): -1817.896710545
Atomization free energy at 298.15 K (kcal/mol): -1669.047183182