Molecule SMILES: CCC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.4742, 2.02785, 1.34349
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 984.151
Zero-point vibrational energy (Hartree): 0.164935
Internal energy at 0 K (Hartree): -365.094746
Internal energy at 298.15 K (Hartree): -365.085834
Enthalpy at 298.15 K (Hartree): -365.08489
Free energy at 298.15 K (Hartree): -365.128074
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1796.3518165391
Atomization energy at 298.15 K (kcal/mol): -1807.645723521
Atomization enthalpy at 298.15 K (kcal/mol): -1818.315259048
Atomization free energy at 298.15 K (kcal/mol): -1670.1440689141