Molecule SMILES: CC1CC=CC2CCC12
Rotational constants A, B, C (GHz): 2.34017, 1.68612, 1.16527
Dipole moment mu (Debye): 0.2454
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1158.8434
Zero-point vibrational energy (Hartree): 0.208385
Internal energy at 0 K (Hartree): -351.169475
Internal energy at 298.15 K (Hartree): -351.161209
Enthalpy at 298.15 K (Hartree): -351.160265
Free energy at 298.15 K (Hartree): -351.201914
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -2224.334289845
Atomization energy at 298.15 K (kcal/mol): -2239.5896611441
Atomization enthalpy at 298.15 K (kcal/mol): -2252.630553182
Atomization free energy at 298.15 K (kcal/mol): -2068.949256247