Molecule SMILES: COC1C2CCCC12C
Rotational constants A, B, C (GHz): 2.18907, 1.50986, 1.18826
Dipole moment mu (Debye): 0.9518
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1205.4999
Zero-point vibrational energy (Hartree): 0.20615
Internal energy at 0 K (Hartree): -388.287431
Internal energy at 298.15 K (Hartree): -388.278045
Enthalpy at 298.15 K (Hartree): -388.277101
Free energy at 298.15 K (Hartree): -388.321248
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -2161.6768886861
Atomization energy at 298.15 K (kcal/mol): -2176.2288223961
Atomization enthalpy at 298.15 K (kcal/mol): -2189.269714434
Atomization free energy at 298.15 K (kcal/mol): -2006.900538818