Molecule SMILES: C1C2C1C1CC2C11CC1
Rotational constants A, B, C (GHz): 2.92449, 1.78194, 1.45815
Dipole moment mu (Debye): 0.1784
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 987.9559
Zero-point vibrational energy (Hartree): 0.185291
Internal energy at 0 K (Hartree): -349.897025
Internal energy at 298.15 K (Hartree): -349.890106
Enthalpy at 298.15 K (Hartree): -349.889162
Free energy at 298.15 K (Hartree): -349.927751
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -2053.712082709
Atomization energy at 298.15 K (kcal/mol): -2068.0356031431
Atomization enthalpy at 298.15 K (kcal/mol): -2079.890503171
Atomization free energy at 298.15 K (kcal/mol): -1910.6230879661