Molecule SMILES: CCCC(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.65682, 0.94556, 0.83431
Dipole moment mu (Debye): 3.3174
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1539.366
Zero-point vibrational energy (Hartree): 0.214414
Internal energy at 0 K (Hartree): -405.598094
Internal energy at 298.15 K (Hartree): -405.586187
Enthalpy at 298.15 K (Hartree): -405.585243
Free energy at 298.15 K (Hartree): -405.637018
Heat capacity at 298.15 K (cal/mol K): 42.606
Atomization energy at 0 K (kcal/mol): -2207.6739258951
Atomization energy at 298.15 K (kcal/mol): -2221.5318346511
Atomization enthalpy at 298.15 K (kcal/mol): -2235.165722694
Atomization free energy at 298.15 K (kcal/mol): -2049.1086766851