Molecule SMILES: CC1(CCCC(=O)N1)C
Rotational constants A, B, C (GHz): 2.36715, 1.38772, 1.10594
Dipole moment mu (Debye): 3.9904
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1217.9104
Zero-point vibrational energy (Hartree): 0.195244
Internal energy at 0 K (Hartree): -404.414555
Internal energy at 298.15 K (Hartree): -404.405406
Enthalpy at 298.15 K (Hartree): -404.404461
Free energy at 298.15 K (Hartree): -404.448133
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -2092.8441714581
Atomization energy at 298.15 K (kcal/mol): -2106.6556445481
Atomization enthalpy at 298.15 K (kcal/mol): -2119.102913072
Atomization free energy at 298.15 K (kcal/mol): -1944.2952209061