Molecule SMILES: CC(C=O)N1CC(C)C1
Rotational constants A, B, C (GHz): 3.24551, 0.92618, 0.79175
Dipole moment mu (Debye): 2.8776
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1513.9427
Zero-point vibrational energy (Hartree): 0.191942
Internal energy at 0 K (Hartree): -404.337042
Internal energy at 298.15 K (Hartree): -404.326934
Enthalpy at 298.15 K (Hartree): -404.32599
Free energy at 298.15 K (Hartree): -404.372724
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -2044.204066341
Atomization energy at 298.15 K (kcal/mol): -2057.4137583
Atomization enthalpy at 298.15 K (kcal/mol): -2069.861654333
Atomization free energy at 298.15 K (kcal/mol): -1896.975394725