Molecule SMILES: CC(CC(N)=O)C1CC1
Rotational constants A, B, C (GHz): 3.28622, 0.82328, 0.76999
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1585.4117
Zero-point vibrational energy (Hartree): 0.192749
Internal energy at 0 K (Hartree): -404.380013
Internal energy at 298.15 K (Hartree): -404.369425
Enthalpy at 298.15 K (Hartree): -404.368481
Free energy at 298.15 K (Hartree): -404.416831
Heat capacity at 298.15 K (cal/mol K): 38.276
Atomization energy at 0 K (kcal/mol): -2071.16875558
Atomization energy at 298.15 K (kcal/mol): -2084.077243219
Atomization enthalpy at 298.15 K (kcal/mol): -2096.525139252
Atomization free energy at 298.15 K (kcal/mol): -1924.6529341881