Molecule SMILES: CC12CC3C1CCC3C2
Rotational constants A, B, C (GHz): 2.77917, 1.67146, 1.5329
Dipole moment mu (Debye): 0.0901
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3581
Electronic spatial extent r2 (Bohr^2): 1026.3347
Zero-point vibrational energy (Hartree): 0.209645
Internal energy at 0 K (Hartree): -351.170773
Internal energy at 298.15 K (Hartree): -351.163434
Enthalpy at 298.15 K (Hartree): -351.16249
Free energy at 298.15 K (Hartree): -351.201859
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -2225.148796527
Atomization energy at 298.15 K (kcal/mol): -2240.9858686691
Atomization enthalpy at 298.15 K (kcal/mol): -2254.026760707
Atomization free energy at 298.15 K (kcal/mol): -2068.9147432521