Molecule SMILES: CC1CCC(=O)COC1
Rotational constants A, B, C (GHz): 2.75975, 1.22966, 0.95677
Dipole moment mu (Debye): 2.5884
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1284.0572
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -424.254726
Internal energy at 298.15 K (Hartree): -424.245804
Enthalpy at 298.15 K (Hartree): -424.24486
Free energy at 298.15 K (Hartree): -424.288558
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -2004.8209739921
Atomization energy at 298.15 K (kcal/mol): -2017.8863388811
Atomization enthalpy at 298.15 K (kcal/mol): -2029.7412389091
Atomization free energy at 298.15 K (kcal/mol): -1863.1689748591