Molecule SMILES: O=CCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.87661, 0.92987, 0.89619
Dipole moment mu (Debye): 2.7273
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1334.5401
Zero-point vibrational energy (Hartree): 0.158946
Internal energy at 0 K (Hartree): -385.820151
Internal energy at 298.15 K (Hartree): -385.812358
Enthalpy at 298.15 K (Hartree): -385.811413
Free energy at 298.15 K (Hartree): -385.853591
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1869.1397229941
Atomization energy at 298.15 K (kcal/mol): -1881.137067565
Atomization enthalpy at 298.15 K (kcal/mol): -1891.805348074
Atomization free energy at 298.15 K (kcal/mol): -1740.868725777