Molecule SMILES: CCC(C)(C)NC(=O)C
Rotational constants A, B, C (GHz): 3.08057, 0.92207, 0.85119
Dipole moment mu (Debye): 3.4628
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1527.5765
Zero-point vibrational energy (Hartree): 0.21425
Internal energy at 0 K (Hartree): -405.600949
Internal energy at 298.15 K (Hartree): -405.589259
Enthalpy at 298.15 K (Hartree): -405.588314
Free energy at 298.15 K (Hartree): -405.638774
Heat capacity at 298.15 K (cal/mol K): 42.219
Atomization energy at 0 K (kcal/mol): -2209.4654640901
Atomization energy at 298.15 K (kcal/mol): -2223.4595422991
Atomization enthalpy at 298.15 K (kcal/mol): -2237.092802833
Atomization free energy at 298.15 K (kcal/mol): -2050.2105824891