Molecule SMILES: CC1(CC(=O)N1)C
Rotational constants A, B, C (GHz): 5.16316, 1.91285, 1.81172
Dipole moment mu (Debye): 3.9727
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 767.4844
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -325.812885
Internal energy at 298.15 K (Hartree): -325.805432
Enthalpy at 298.15 K (Hartree): -325.804488
Free energy at 298.15 K (Hartree): -325.844193
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1523.672173152
Atomization energy at 298.15 K (kcal/mol): -1533.2153300241
Atomization enthalpy at 298.15 K (kcal/mol): -1542.106505045
Atomization free energy at 298.15 K (kcal/mol): -1418.6949375241