Molecule SMILES: CCC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.76318, 0.77567, 0.71089
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1689.8907
Zero-point vibrational energy (Hartree): 0.20537
Internal energy at 0 K (Hartree): -388.270273
Internal energy at 298.15 K (Hartree): -388.260659
Enthalpy at 298.15 K (Hartree): -388.259714
Free energy at 298.15 K (Hartree): -388.305663
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -2150.910089264
Atomization energy at 298.15 K (kcal/mol): -2165.318950922
Atomization enthalpy at 298.15 K (kcal/mol): -2178.359215451
Atomization free energy at 298.15 K (kcal/mol): -1997.120811053