Molecule SMILES: CC(C)(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.78236, 1.11141, 1.03218
Dipole moment mu (Debye): 2.5092
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1314.509
Zero-point vibrational energy (Hartree): 0.192232
Internal energy at 0 K (Hartree): -404.35172
Internal energy at 298.15 K (Hartree): -404.341401
Enthalpy at 298.15 K (Hartree): -404.340457
Free energy at 298.15 K (Hartree): -404.387002
Heat capacity at 298.15 K (cal/mol K): 38.119
Atomization energy at 0 K (kcal/mol): -2053.4146434431
Atomization energy at 298.15 K (kcal/mol): -2066.4919310031
Atomization enthalpy at 298.15 K (kcal/mol): -2078.939827036
Atomization free energy at 298.15 K (kcal/mol): -1905.9349682271