Molecule SMILES: CCC1C(O)C1CCO
Rotational constants A, B, C (GHz): 3.10188, 0.92472, 0.84334
Dipole moment mu (Debye): 3.3239
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1503.5836
Zero-point vibrational energy (Hartree): 0.204891
Internal energy at 0 K (Hartree): -425.411091
Internal energy at 298.15 K (Hartree): -425.400633
Enthalpy at 298.15 K (Hartree): -425.399689
Free energy at 298.15 K (Hartree): -425.446897
Heat capacity at 298.15 K (cal/mol K): 38.549
Atomization energy at 0 K (kcal/mol): -2102.5987988631
Atomization energy at 298.15 K (kcal/mol): -2116.4774154161
Atomization enthalpy at 298.15 K (kcal/mol): -2129.5183074541
Atomization free energy at 298.15 K (kcal/mol): -1948.814540724