Molecule SMILES: COC1CCC2CC12C
Rotational constants A, B, C (GHz): 2.36645, 1.44941, 1.0768
Dipole moment mu (Debye): 1.0719
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1242.2684
Zero-point vibrational energy (Hartree): 0.206037
Internal energy at 0 K (Hartree): -388.290474
Internal energy at 298.15 K (Hartree): -388.281157
Enthalpy at 298.15 K (Hartree): -388.280213
Free energy at 298.15 K (Hartree): -388.324306
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -2163.5863985731
Atomization energy at 298.15 K (kcal/mol): -2178.1816304041
Atomization enthalpy at 298.15 K (kcal/mol): -2191.222522442
Atomization free energy at 298.15 K (kcal/mol): -2008.8194613401