Molecule SMILES: OC1CC23CC4C2CC134
Rotational constants A, B, C (GHz): 2.98152, 1.76789, 1.56795
Dipole moment mu (Debye): 1.537
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 933.7927
Zero-point vibrational energy (Hartree): 0.159573
Internal energy at 0 K (Hartree): -385.741337
Internal energy at 298.15 K (Hartree): -385.7342
Enthalpy at 298.15 K (Hartree): -385.733256
Free energy at 298.15 K (Hartree): -385.772293
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1819.683228668
Atomization energy at 298.15 K (kcal/mol): -1832.092219143
Atomization enthalpy at 298.15 K (kcal/mol): -1842.761127161
Atomization free energy at 298.15 K (kcal/mol): -1689.8534990951