Molecule SMILES: CC1C2C3C4C3C2(C)C14
Rotational constants A, B, C (GHz): 2.61339, 1.8898, 1.44524
Dipole moment mu (Debye): 0.1495
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1006.006
Zero-point vibrational energy (Hartree): 0.183054
Internal energy at 0 K (Hartree): -349.891002
Internal energy at 298.15 K (Hartree): -349.883274
Enthalpy at 298.15 K (Hartree): -349.88233
Free energy at 298.15 K (Hartree): -349.922551
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -2049.9325960021
Atomization energy at 298.15 K (kcal/mol): -2063.748461655
Atomization enthalpy at 298.15 K (kcal/mol): -2075.603361683
Atomization free energy at 298.15 K (kcal/mol): -1907.3600411661