Molecule SMILES: CCC1(C)CCC(=O)N1
Rotational constants A, B, C (GHz): 2.43325, 1.22755, 1.0801
Dipole moment mu (Debye): 3.9666
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1270.1001
Zero-point vibrational energy (Hartree): 0.194439
Internal energy at 0 K (Hartree): -404.414061
Internal energy at 298.15 K (Hartree): -404.404507
Enthalpy at 298.15 K (Hartree): -404.403563
Free energy at 298.15 K (Hartree): -404.448302
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -2092.5341820121
Atomization energy at 298.15 K (kcal/mol): -2106.0915139571
Atomization enthalpy at 298.15 K (kcal/mol): -2118.53940999
Atomization free energy at 298.15 K (kcal/mol): -1944.4012699271