Molecule SMILES: CC(C)(C)CCC(=O)N
Rotational constants A, B, C (GHz): 3.09575, 0.75311, 0.70775
Dipole moment mu (Debye): 3.3514
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1736.8422
Zero-point vibrational energy (Hartree): 0.214372
Internal energy at 0 K (Hartree): -405.601955
Internal energy at 298.15 K (Hartree): -405.590274
Enthalpy at 298.15 K (Hartree): -405.58933
Free energy at 298.15 K (Hartree): -405.639785
Heat capacity at 298.15 K (cal/mol K): 42.375
Atomization energy at 0 K (kcal/mol): -2210.0967381441
Atomization energy at 298.15 K (kcal/mol): -2224.0964639341
Atomization enthalpy at 298.15 K (kcal/mol): -2237.730351977
Atomization free energy at 298.15 K (kcal/mol): -2050.8449940881