Molecule SMILES: CC(C)(C)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.00619, 1.01556, 0.91397
Dipole moment mu (Debye): 5.5825
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1370.8063
Zero-point vibrational energy (Hartree): 0.167629
Internal energy at 0 K (Hartree): -440.345407
Internal energy at 298.15 K (Hartree): -440.334755
Enthalpy at 298.15 K (Hartree): -440.33381
Free energy at 298.15 K (Hartree): -440.382027
Heat capacity at 298.15 K (cal/mol K): 37.78
Atomization energy at 0 K (kcal/mol): -1913.1199462771
Atomization energy at 298.15 K (kcal/mol): -1924.210540343
Atomization enthalpy at 298.15 K (kcal/mol): -1935.4718168571
Atomization free energy at 298.15 K (kcal/mol): -1779.5948162031