Molecule SMILES: CCC1CC1C(=O)NC
Rotational constants A, B, C (GHz): 3.4102, 0.84602, 0.77781
Dipole moment mu (Debye): 3.2723
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1605.1388
Zero-point vibrational energy (Hartree): 0.193425
Internal energy at 0 K (Hartree): -404.380253
Internal energy at 298.15 K (Hartree): -404.369708
Enthalpy at 298.15 K (Hartree): -404.368764
Free energy at 298.15 K (Hartree): -404.416687
Heat capacity at 298.15 K (cal/mol K): 37.584
Atomization energy at 0 K (kcal/mol): -2071.31935774
Atomization energy at 298.15 K (kcal/mol): -2084.2548282661
Atomization enthalpy at 298.15 K (kcal/mol): -2096.702724299
Atomization free energy at 298.15 K (kcal/mol): -1924.5625728921