Molecule SMILES: CC1C2C3C2C2(CC2)C13
Rotational constants A, B, C (GHz): 2.68341, 1.74518, 1.32733
Dipole moment mu (Debye): 0.3399
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1048.0712
Zero-point vibrational energy (Hartree): 0.183314
Internal energy at 0 K (Hartree): -349.888061
Internal energy at 298.15 K (Hartree): -349.880359
Enthalpy at 298.15 K (Hartree): -349.879415
Free energy at 298.15 K (Hartree): -349.91969
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -2048.087092033
Atomization energy at 298.15 K (kcal/mol): -2061.9192729201
Atomization enthalpy at 298.15 K (kcal/mol): -2073.774172948
Atomization free energy at 298.15 K (kcal/mol): -1905.5647379171