Molecule SMILES: CC1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.73034, 2.58442, 1.74086
Dipole moment mu (Debye): 1.1156
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 821.2645
Zero-point vibrational energy (Hartree): 0.153967
Internal energy at 0 K (Hartree): -347.750439
Internal energy at 298.15 K (Hartree): -347.743235
Enthalpy at 298.15 K (Hartree): -347.742291
Free energy at 298.15 K (Hartree): -347.781262
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1729.242866534
Atomization energy at 298.15 K (kcal/mol): -1740.7206336531
Atomization enthalpy at 298.15 K (kcal/mol): -1750.797173175
Atomization free energy at 298.15 K (kcal/mol): -1608.4567966691