Molecule SMILES: CC1C2CC3C2CC13O
Rotational constants A, B, C (GHz): 2.23193, 2.07698, 1.51648
Dipole moment mu (Debye): 1.2714
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 982.896
Zero-point vibrational energy (Hartree): 0.18426
Internal energy at 0 K (Hartree): -387.060728
Internal energy at 298.15 K (Hartree): -387.053064
Enthalpy at 298.15 K (Hartree): -387.05212
Free energy at 298.15 K (Hartree): -387.092169
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -2019.761335773
Atomization energy at 298.15 K (kcal/mol): -2033.6167344931
Atomization enthalpy at 298.15 K (kcal/mol): -2045.471634521
Atomization free energy at 298.15 K (kcal/mol): -1876.8649862931