Molecule SMILES: OC1CC11CC2CC2C1
Rotational constants A, B, C (GHz): 2.94313, 1.38175, 1.23027
Dipole moment mu (Debye): 1.3063
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1114.8967
Zero-point vibrational energy (Hartree): 0.183978
Internal energy at 0 K (Hartree): -387.073931
Internal energy at 298.15 K (Hartree): -387.065859
Enthalpy at 298.15 K (Hartree): -387.064915
Free energy at 298.15 K (Hartree): -387.106182
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -2028.0463371001
Atomization energy at 298.15 K (kcal/mol): -2041.6457121481
Atomization enthalpy at 298.15 K (kcal/mol): -2053.500612176
Atomization free energy at 298.15 K (kcal/mol): -1885.6582699101