Molecule SMILES: CC(C)N1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.06171, 1.38033, 1.06612
Dipole moment mu (Debye): 3.6635
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1284.9619
Zero-point vibrational energy (Hartree): 0.192694
Internal energy at 0 K (Hartree): -404.389436
Internal energy at 298.15 K (Hartree): -404.379232
Enthalpy at 298.15 K (Hartree): -404.378288
Free energy at 298.15 K (Hartree): -404.42533
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -2077.081772887
Atomization energy at 298.15 K (kcal/mol): -2090.2312239821
Atomization enthalpy at 298.15 K (kcal/mol): -2102.679120015
Atomization free energy at 298.15 K (kcal/mol): -1929.986133179