Molecule SMILES: CC1C2CC11CCC1C2
Rotational constants A, B, C (GHz): 2.39326, 1.80665, 1.40027
Dipole moment mu (Debye): 0.0803
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1063.4322
Zero-point vibrational energy (Hartree): 0.208717
Internal energy at 0 K (Hartree): -351.11364
Internal energy at 298.15 K (Hartree): -351.106004
Enthalpy at 298.15 K (Hartree): -351.10506
Free energy at 298.15 K (Hartree): -351.145064
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -2189.29732483
Atomization energy at 298.15 K (kcal/mol): -2204.9480267991
Atomization enthalpy at 298.15 K (kcal/mol): -2217.988918837
Atomization free energy at 298.15 K (kcal/mol): -2033.275369597