Molecule SMILES: CC(C)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.38557, 0.87423, 0.78387
Dipole moment mu (Debye): 5.9272
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1520.3804
Zero-point vibrational energy (Hartree): 0.157721
Internal energy at 0 K (Hartree): -456.419864
Internal energy at 298.15 K (Hartree): -456.409398
Enthalpy at 298.15 K (Hartree): -456.408454
Free energy at 298.15 K (Hartree): -456.456966
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -1811.2382125461
Atomization energy at 298.15 K (kcal/mol): -1821.556343033
Atomization enthalpy at 298.15 K (kcal/mol): -1832.2252510511
Atomization free energy at 298.15 K (kcal/mol): -1684.3929157771