Molecule SMILES: CC(C)(CC=O)N1CC1
Rotational constants A, B, C (GHz): 3.0563, 1.00256, 0.9416
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1361.4777
Zero-point vibrational energy (Hartree): 0.190932
Internal energy at 0 K (Hartree): -404.325947
Internal energy at 298.15 K (Hartree): -404.315603
Enthalpy at 298.15 K (Hartree): -404.314658
Free energy at 298.15 K (Hartree): -404.362262
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -2037.2418539861
Atomization energy at 298.15 K (kcal/mol): -2050.3034538211
Atomization enthalpy at 298.15 K (kcal/mol): -2062.750722345
Atomization free energy at 298.15 K (kcal/mol): -1890.4103955671