Molecule SMILES: CC1(CCCC1)C(=O)N
Rotational constants A, B, C (GHz): 2.76587, 1.22808, 1.11863
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1221.0854
Zero-point vibrational energy (Hartree): 0.194685
Internal energy at 0 K (Hartree): -404.406178
Internal energy at 298.15 K (Hartree): -404.396229
Enthalpy at 298.15 K (Hartree): -404.395284
Free energy at 298.15 K (Hartree): -404.44254
Heat capacity at 298.15 K (cal/mol K): 36.796
Atomization energy at 0 K (kcal/mol): -2087.5875285651
Atomization energy at 298.15 K (kcal/mol): -2100.8969944551
Atomization enthalpy at 298.15 K (kcal/mol): -2113.344262979
Atomization free energy at 298.15 K (kcal/mol): -1940.7855630691