Molecule SMILES: O=C1CC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.18737, 1.66132, 1.47545
Dipole moment mu (Debye): 3.0702
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 953.1767
Zero-point vibrational energy (Hartree): 0.163221
Internal energy at 0 K (Hartree): -385.91254
Internal energy at 298.15 K (Hartree): -385.906152
Enthalpy at 298.15 K (Hartree): -385.905208
Free energy at 298.15 K (Hartree): -385.943115
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1927.114651995
Atomization energy at 298.15 K (kcal/mol): -1939.993646711
Atomization enthalpy at 298.15 K (kcal/mol): -1950.662554729
Atomization free energy at 298.15 K (kcal/mol): -1797.045841493