Molecule SMILES: CC(C)C(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.09226, 1.27498, 1.1852
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1270.7394
Zero-point vibrational energy (Hartree): 0.214739
Internal energy at 0 K (Hartree): -405.597686
Internal energy at 298.15 K (Hartree): -405.58617
Enthalpy at 298.15 K (Hartree): -405.585226
Free energy at 298.15 K (Hartree): -405.634037
Heat capacity at 298.15 K (cal/mol K): 42.861
Atomization energy at 0 K (kcal/mol): -2207.4179022231
Atomization energy at 298.15 K (kcal/mol): -2221.5211669981
Atomization enthalpy at 298.15 K (kcal/mol): -2235.155055041
Atomization free energy at 298.15 K (kcal/mol): -2047.2380723561