Molecule SMILES: CC(=O)NC1C2CCC12
Rotational constants A, B, C (GHz): 3.46567, 1.048, 1.00017
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1298.1132
Zero-point vibrational energy (Hartree): 0.170801
Internal energy at 0 K (Hartree): -403.152904
Internal energy at 298.15 K (Hartree): -403.143702
Enthalpy at 298.15 K (Hartree): -403.142758
Free energy at 298.15 K (Hartree): -403.188584
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1928.998434013
Atomization energy at 298.15 K (kcal/mol): -1940.999543638
Atomization enthalpy at 298.15 K (kcal/mol): -1952.261447661
Atomization free energy at 298.15 K (kcal/mol): -1795.139469151