Molecule SMILES: CC1OC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.77221, 1.7417, 1.55585
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 983.2815
Zero-point vibrational energy (Hartree): 0.185967
Internal energy at 0 K (Hartree): -387.107145
Internal energy at 298.15 K (Hartree): -387.099924
Enthalpy at 298.15 K (Hartree): -387.09898
Free energy at 298.15 K (Hartree): -387.138513
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -2048.8884210261
Atomization energy at 298.15 K (kcal/mol): -2063.021806233
Atomization enthalpy at 298.15 K (kcal/mol): -2074.876706261
Atomization free energy at 298.15 K (kcal/mol): -1905.946263389