Molecule SMILES: O=C1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.94361, 1.9333, 1.67501
Dipole moment mu (Debye): 3.0934
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 788.1766
Zero-point vibrational energy (Hartree): 0.132956
Internal energy at 0 K (Hartree): -346.587312
Internal energy at 298.15 K (Hartree): -346.581557
Enthalpy at 298.15 K (Hartree): -346.580612
Free energy at 298.15 K (Hartree): -346.617035
Heat capacity at 298.15 K (cal/mol K): 23.664
Atomization energy at 0 K (kcal/mol): -1627.221825805
Atomization energy at 298.15 K (kcal/mol): -1637.831747977
Atomization enthalpy at 298.15 K (kcal/mol): -1646.7216679799
Atomization free energy at 298.15 K (kcal/mol): -1519.116457812