Molecule SMILES: OC1CC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.65895, 1.76722, 1.42916
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 998.6171
Zero-point vibrational energy (Hartree): 0.186562
Internal energy at 0 K (Hartree): -387.100785
Internal energy at 298.15 K (Hartree): -387.093499
Enthalpy at 298.15 K (Hartree): -387.092555
Free energy at 298.15 K (Hartree): -387.132206
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -2044.897463786
Atomization energy at 298.15 K (kcal/mol): -2058.9900609081
Atomization enthalpy at 298.15 K (kcal/mol): -2070.844960936
Atomization free energy at 298.15 K (kcal/mol): -1901.9885641261