Molecule SMILES: CC(C)(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.13101, 1.47122, 1.21723
Dipole moment mu (Debye): 2.8746
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1128.1602
Zero-point vibrational energy (Hartree): 0.157938
Internal energy at 0 K (Hartree): -456.425104
Internal energy at 298.15 K (Hartree): -456.414912
Enthalpy at 298.15 K (Hartree): -456.413968
Free energy at 298.15 K (Hartree): -456.460118
Heat capacity at 298.15 K (cal/mol K): 37.967
Atomization energy at 0 K (kcal/mol): -1814.526359706
Atomization energy at 298.15 K (kcal/mol): -1825.016427659
Atomization enthalpy at 298.15 K (kcal/mol): -1835.6853356771
Atomization free energy at 298.15 K (kcal/mol): -1686.3708241451