Molecule SMILES: CC1(CC(=O)NC1=O)C
Rotational constants A, B, C (GHz): 2.5334, 1.42498, 1.14302
Dipole moment mu (Debye): 1.9533
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1123.4043
Zero-point vibrational energy (Hartree): 0.147523
Internal energy at 0 K (Hartree): -439.18391
Internal energy at 298.15 K (Hartree): -439.175114
Enthalpy at 298.15 K (Hartree): -439.17417
Free energy at 298.15 K (Hartree): -439.218314
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1812.1217452181
Atomization energy at 298.15 K (kcal/mol): -1822.5998905001
Atomization enthalpy at 298.15 K (kcal/mol): -1832.6758025131
Atomization free energy at 298.15 K (kcal/mol): -1690.5770169721