Molecule SMILES: O=CC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.01185, 1.50768, 1.4774
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 986.6162
Zero-point vibrational energy (Hartree): 0.1612
Internal energy at 0 K (Hartree): -385.881048
Internal energy at 298.15 K (Hartree): -385.873822
Enthalpy at 298.15 K (Hartree): -385.872878
Free energy at 298.15 K (Hartree): -385.912971
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1907.3531385671
Atomization energy at 298.15 K (kcal/mol): -1919.706280741
Atomization enthalpy at 298.15 K (kcal/mol): -1930.375188759
Atomization free energy at 298.15 K (kcal/mol): -1778.130210197