Molecule SMILES: CCCC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.80685, 0.72088, 0.67962
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1796.5799
Zero-point vibrational energy (Hartree): 0.229361
Internal energy at 0 K (Hartree): -389.51391
Internal energy at 298.15 K (Hartree): -389.503656
Enthalpy at 298.15 K (Hartree): -389.502712
Free energy at 298.15 K (Hartree): -389.550028
Heat capacity at 298.15 K (cal/mol K): 38.398
Atomization energy at 0 K (kcal/mol): -2303.4518795831
Atomization energy at 298.15 K (kcal/mol): -2319.2362409691
Atomization enthalpy at 298.15 K (kcal/mol): -2333.463125017
Atomization free energy at 298.15 K (kcal/mol): -2136.7484661521