Molecule SMILES: OC1C2CCC3CC3C12
Rotational constants A, B, C (GHz): 2.50696, 1.67345, 1.39728
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1034.0382
Zero-point vibrational energy (Hartree): 0.185795
Internal energy at 0 K (Hartree): -387.069947
Internal energy at 298.15 K (Hartree): -387.062308
Enthalpy at 298.15 K (Hartree): -387.061364
Free energy at 298.15 K (Hartree): -387.101497
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -2025.5463412441
Atomization energy at 298.15 K (kcal/mol): -2039.4174276891
Atomization enthalpy at 298.15 K (kcal/mol): -2051.272327717
Atomization free energy at 298.15 K (kcal/mol): -1882.7183902451