Molecule SMILES: CC(C)(C)N1CC1C=O
Rotational constants A, B, C (GHz): 2.66366, 1.10858, 0.99195
Dipole moment mu (Debye): 3.0558
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1324.6298
Zero-point vibrational energy (Hartree): 0.190396
Internal energy at 0 K (Hartree): -404.32988
Internal energy at 298.15 K (Hartree): -404.319513
Enthalpy at 298.15 K (Hartree): -404.318569
Free energy at 298.15 K (Hartree): -404.365392
Heat capacity at 298.15 K (cal/mol K): 38.662
Atomization energy at 0 K (kcal/mol): -2039.709846883
Atomization energy at 298.15 K (kcal/mol): -2052.757014011
Atomization enthalpy at 298.15 K (kcal/mol): -2065.204910044
Atomization free energy at 298.15 K (kcal/mol): -1892.374498737