Molecule SMILES: CC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.80192, 2.0606, 1.7399
Dipole moment mu (Debye): 0.2571
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 846.5298
Zero-point vibrational energy (Hartree): 0.179841
Internal energy at 0 K (Hartree): -311.856455
Internal energy at 298.15 K (Hartree): -311.84975
Enthalpy at 298.15 K (Hartree): -311.848806
Free energy at 298.15 K (Hartree): -311.886836
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1932.102093527
Atomization energy at 298.15 K (kcal/mol): -1945.670720634
Atomization enthalpy at 298.15 K (kcal/mol): -1956.933252166
Atomization free energy at 298.15 K (kcal/mol): -1797.9237265841