Molecule SMILES: CC1C2C3C=C(C)C2C13
Rotational constants A, B, C (GHz): 4.94933, 1.13131, 1.04553
Dipole moment mu (Debye): 0.2645
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1240.8635
Zero-point vibrational energy (Hartree): 0.183099
Internal energy at 0 K (Hartree): -349.910111
Internal energy at 298.15 K (Hartree): -349.902079
Enthalpy at 298.15 K (Hartree): -349.901135
Free energy at 298.15 K (Hartree): -349.942175
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -2061.923665483
Atomization energy at 298.15 K (kcal/mol): -2075.5487684001
Atomization enthalpy at 298.15 K (kcal/mol): -2087.403668428
Atomization free energy at 298.15 K (kcal/mol): -1919.6742777821