Molecule SMILES: CC1CCC(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.85608, 1.28441, 0.9499
Dipole moment mu (Debye): 4.5825
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1256.1084
Zero-point vibrational energy (Hartree): 0.172275
Internal energy at 0 K (Hartree): -440.340117
Internal energy at 298.15 K (Hartree): -440.331165
Enthalpy at 298.15 K (Hartree): -440.330221
Free energy at 298.15 K (Hartree): -440.373942
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1909.8004236671
Atomization energy at 298.15 K (kcal/mol): -1921.957783033
Atomization enthalpy at 298.15 K (kcal/mol): -1933.219687056
Atomization free energy at 298.15 K (kcal/mol): -1774.521405938