Molecule SMILES: CCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.1226, 1.24406, 1.00839
Dipole moment mu (Debye): 2.9363
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1190.5043
Zero-point vibrational energy (Hartree): 0.177029
Internal energy at 0 K (Hartree): -349.051485
Internal energy at 298.15 K (Hartree): -349.043106
Enthalpy at 298.15 K (Hartree): -349.042162
Free energy at 298.15 K (Hartree): -349.084649
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1917.8093210341
Atomization energy at 298.15 K (kcal/mol): -1930.3268705661
Atomization enthalpy at 298.15 K (kcal/mol): -1941.589402098
Atomization free energy at 298.15 K (kcal/mol): -1785.1212879661