Molecule SMILES: CC(C)N1CC(C)C1=O
Rotational constants A, B, C (GHz): 2.77606, 1.1116, 0.99547
Dipole moment mu (Debye): 3.3888
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1352.5692
Zero-point vibrational energy (Hartree): 0.192959
Internal energy at 0 K (Hartree): -404.386732
Internal energy at 298.15 K (Hartree): -404.376438
Enthalpy at 298.15 K (Hartree): -404.375494
Free energy at 298.15 K (Hartree): -404.422843
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -2075.384988551
Atomization energy at 298.15 K (kcal/mol): -2088.4779638361
Atomization enthalpy at 298.15 K (kcal/mol): -2100.925859869
Atomization free energy at 298.15 K (kcal/mol): -1928.425518296