Molecule SMILES: CCC(C)(C)CC(=O)N
Rotational constants A, B, C (GHz): 3.08862, 0.90987, 0.84692
Dipole moment mu (Debye): 3.3649
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1511.2465
Zero-point vibrational energy (Hartree): 0.214923
Internal energy at 0 K (Hartree): -405.599317
Internal energy at 298.15 K (Hartree): -405.587813
Enthalpy at 298.15 K (Hartree): -405.586868
Free energy at 298.15 K (Hartree): -405.636197
Heat capacity at 298.15 K (cal/mol K): 42.204
Atomization energy at 0 K (kcal/mol): -2208.4413694021
Atomization energy at 298.15 K (kcal/mol): -2222.5521642851
Atomization enthalpy at 298.15 K (kcal/mol): -2236.185424819
Atomization free energy at 298.15 K (kcal/mol): -2048.5934917961