Molecule SMILES: CC(C)(C)C1NCC1=O
Rotational constants A, B, C (GHz): 2.39291, 1.36466, 1.0982
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1225.5278
Zero-point vibrational energy (Hartree): 0.191822
Internal energy at 0 K (Hartree): -404.353568
Internal energy at 298.15 K (Hartree): -404.343557
Enthalpy at 298.15 K (Hartree): -404.342613
Free energy at 298.15 K (Hartree): -404.38799
Heat capacity at 298.15 K (cal/mol K): 37.903
Atomization energy at 0 K (kcal/mol): -2054.574280075
Atomization energy at 298.15 K (kcal/mol): -2067.844840407
Atomization enthalpy at 298.15 K (kcal/mol): -2080.29273644
Atomization free energy at 298.15 K (kcal/mol): -1906.5549471191