Molecule SMILES: CC(C)C1(C)CN1C=O
Rotational constants A, B, C (GHz): 2.01407, 1.38545, 1.11328
Dipole moment mu (Debye): 3.8625
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1249.1055
Zero-point vibrational energy (Hartree): 0.191836
Internal energy at 0 K (Hartree): -404.353301
Internal energy at 298.15 K (Hartree): -404.342989
Enthalpy at 298.15 K (Hartree): -404.342045
Free energy at 298.15 K (Hartree): -404.388267
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -2054.4067351721
Atomization energy at 298.15 K (kcal/mol): -2067.4884152951
Atomization enthalpy at 298.15 K (kcal/mol): -2079.936311328
Atomization free energy at 298.15 K (kcal/mol): -1906.7287671121