Molecule SMILES: CC(C)CC1NCC1=O
Rotational constants A, B, C (GHz): 3.10249, 0.83843, 0.78247
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1589.8549
Zero-point vibrational energy (Hartree): 0.192523
Internal energy at 0 K (Hartree): -404.350662
Internal energy at 298.15 K (Hartree): -404.34057
Enthalpy at 298.15 K (Hartree): -404.339626
Free energy at 298.15 K (Hartree): -404.386568
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -2052.750738921
Atomization energy at 298.15 K (kcal/mol): -2065.9704710241
Atomization enthalpy at 298.15 K (kcal/mol): -2078.418367057
Atomization free energy at 298.15 K (kcal/mol): -1905.6626293211