Molecule SMILES: OC1C2CC3C(C2)C13O
Rotational constants A, B, C (GHz): 2.344, 2.02489, 1.53668
Dipole moment mu (Debye): 1.9147
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 938.614
Zero-point vibrational energy (Hartree): 0.161527
Internal energy at 0 K (Hartree): -423.029952
Internal energy at 298.15 K (Hartree): -423.022581
Enthalpy at 298.15 K (Hartree): -423.021636
Free energy at 298.15 K (Hartree): -423.061103
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1864.1158859401
Atomization energy at 298.15 K (kcal/mol): -1876.3774118001
Atomization enthalpy at 298.15 K (kcal/mol): -1887.045692309
Atomization free energy at 298.15 K (kcal/mol): -1734.1524969501