Molecule SMILES: CC(=O)NC1CC1(C)C
Rotational constants A, B, C (GHz): 3.018, 1.00791, 0.93428
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1408.6726
Zero-point vibrational energy (Hartree): 0.191443
Internal energy at 0 K (Hartree): -404.38243
Internal energy at 298.15 K (Hartree): -404.371547
Enthalpy at 298.15 K (Hartree): -404.370603
Free energy at 298.15 K (Hartree): -404.419419
Heat capacity at 298.15 K (cal/mol K): 38.994
Atomization energy at 0 K (kcal/mol): -2072.685444833
Atomization energy at 298.15 K (kcal/mol): -2085.408817317
Atomization enthalpy at 298.15 K (kcal/mol): -2097.85671335
Atomization free energy at 298.15 K (kcal/mol): -1926.27692748