Molecule SMILES: CN(C)C12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.4726, 1.41117, 1.31538
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1113.7568
Zero-point vibrational energy (Hartree): 0.170281
Internal energy at 0 K (Hartree): -403.101631
Internal energy at 298.15 K (Hartree): -403.092704
Enthalpy at 298.15 K (Hartree): -403.09176
Free energy at 298.15 K (Hartree): -403.135415
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1896.824165056
Atomization energy at 298.15 K (kcal/mol): -1908.9978396561
Atomization enthalpy at 298.15 K (kcal/mol): -1920.259743679
Atomization free energy at 298.15 K (kcal/mol): -1761.7754431301