Molecule SMILES: C1CC(C1)CCC(=O)N
Rotational constants A, B, C (GHz): 4.74629, 0.64093, 0.61394
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1869.128
Zero-point vibrational energy (Hartree): 0.193929
Internal energy at 0 K (Hartree): -404.380632
Internal energy at 298.15 K (Hartree): -404.37046
Enthalpy at 298.15 K (Hartree): -404.369516
Free energy at 298.15 K (Hartree): -404.417957
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -2071.557183651
Atomization energy at 298.15 K (kcal/mol): -2084.726715034
Atomization enthalpy at 298.15 K (kcal/mol): -2097.174611067
Atomization free energy at 298.15 K (kcal/mol): -1925.359509322