Molecule SMILES: CC(C)(C)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.46182, 1.30789, 1.05491
Dipole moment mu (Debye): 1.0957
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1230.9043
Zero-point vibrational energy (Hartree): 0.16794
Internal energy at 0 K (Hartree): -440.347751
Internal energy at 298.15 K (Hartree): -440.337212
Enthalpy at 298.15 K (Hartree): -440.336268
Free energy at 298.15 K (Hartree): -440.382905
Heat capacity at 298.15 K (cal/mol K): 38.869
Atomization energy at 0 K (kcal/mol): -1914.5908273731
Atomization energy at 298.15 K (kcal/mol): -1925.7523299561
Atomization enthalpy at 298.15 K (kcal/mol): -1937.0142339791
Atomization free energy at 298.15 K (kcal/mol): -1780.145769105