Molecule SMILES: O=C1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.53388, 2.06089, 1.90686
Dipole moment mu (Debye): 3.1689
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 745.1245
Zero-point vibrational energy (Hartree): 0.133517
Internal energy at 0 K (Hartree): -346.587659
Internal energy at 298.15 K (Hartree): -346.582018
Enthalpy at 298.15 K (Hartree): -346.581074
Free energy at 298.15 K (Hartree): -346.617206
Heat capacity at 298.15 K (cal/mol K): 23.454
Atomization energy at 0 K (kcal/mol): -1627.439571428
Atomization energy at 298.15 K (kcal/mol): -1638.1210296261
Atomization enthalpy at 298.15 K (kcal/mol): -1647.011577138
Atomization free energy at 298.15 K (kcal/mol): -1519.2237618511