Molecule SMILES: OC1CC2C3CC2C13O
Rotational constants A, B, C (GHz): 2.69327, 1.88148, 1.36719
Dipole moment mu (Debye): 2.2295
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 973.1316
Zero-point vibrational energy (Hartree): 0.160713
Internal energy at 0 K (Hartree): -422.988139
Internal energy at 298.15 K (Hartree): -422.980675
Enthalpy at 298.15 K (Hartree): -422.979731
Free energy at 298.15 K (Hartree): -423.019562
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1837.8778521231
Atomization energy at 298.15 K (kcal/mol): -1850.0810196461
Atomization enthalpy at 298.15 K (kcal/mol): -1860.749927664
Atomization free energy at 298.15 K (kcal/mol): -1708.085145581