Molecule SMILES: CC(C)CC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.04564, 0.77571, 0.71723
Dipole moment mu (Debye): 2.3123
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1674.2071
Zero-point vibrational energy (Hartree): 0.192673
Internal energy at 0 K (Hartree): -404.353321
Internal energy at 298.15 K (Hartree): -404.343061
Enthalpy at 298.15 K (Hartree): -404.342117
Free energy at 298.15 K (Hartree): -404.389489
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -2054.4192853521
Atomization energy at 298.15 K (kcal/mol): -2067.533595943
Atomization enthalpy at 298.15 K (kcal/mol): -2079.981491976
Atomization free energy at 298.15 K (kcal/mol): -1907.4955831101