Molecule SMILES: CC1C2CC3CCC2C13
Rotational constants A, B, C (GHz): 3.38151, 1.49005, 1.39641
Dipole moment mu (Debye): 0.1042
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 1064.1858
Zero-point vibrational energy (Hartree): 0.210312
Internal energy at 0 K (Hartree): -351.165288
Internal energy at 298.15 K (Hartree): -351.158036
Enthalpy at 298.15 K (Hartree): -351.157091
Free energy at 298.15 K (Hartree): -351.196424
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -2221.706909662
Atomization energy at 298.15 K (kcal/mol): -2237.5985750871
Atomization enthalpy at 298.15 K (kcal/mol): -2250.638839616
Atomization free energy at 298.15 K (kcal/mol): -2065.504231837