Molecule SMILES: CC1C2CC3C(C2)C13O
Rotational constants A, B, C (GHz): 2.26607, 1.99013, 1.49658
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 992.9667
Zero-point vibrational energy (Hartree): 0.184881
Internal energy at 0 K (Hartree): -387.103193
Internal energy at 298.15 K (Hartree): -387.095511
Enthalpy at 298.15 K (Hartree): -387.094567
Free energy at 298.15 K (Hartree): -387.134619
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -2046.408505458
Atomization energy at 298.15 K (kcal/mol): -2060.2526090161
Atomization enthalpy at 298.15 K (kcal/mol): -2072.107509044
Atomization free energy at 298.15 K (kcal/mol): -1903.5027433431