Molecule SMILES: CC1(CC1)CC(=O)NC
Rotational constants A, B, C (GHz): 2.79399, 0.99555, 0.90993
Dipole moment mu (Debye): 3.6171
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1427.6259
Zero-point vibrational energy (Hartree): 0.192825
Internal energy at 0 K (Hartree): -404.376547
Internal energy at 298.15 K (Hartree): -404.366053
Enthalpy at 298.15 K (Hartree): -404.365109
Free energy at 298.15 K (Hartree): -404.412701
Heat capacity at 298.15 K (cal/mol K): 37.987
Atomization energy at 0 K (kcal/mol): -2068.993809386
Atomization energy at 298.15 K (kcal/mol): -2081.961282871
Atomization enthalpy at 298.15 K (kcal/mol): -2094.409178904
Atomization free energy at 298.15 K (kcal/mol): -1922.061322018