Molecule SMILES: CC(C)(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.5026, 1.98127, 1.63791
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 923.2488
Zero-point vibrational energy (Hartree): 0.162647
Internal energy at 0 K (Hartree): -365.040025
Internal energy at 298.15 K (Hartree): -365.031067
Enthalpy at 298.15 K (Hartree): -365.030122
Free energy at 298.15 K (Hartree): -365.073113
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1762.0138965501
Atomization energy at 298.15 K (kcal/mol): -1773.2789381181
Atomization enthalpy at 298.15 K (kcal/mol): -1783.947846136
Atomization free energy at 298.15 K (kcal/mol): -1635.655546765