Molecule SMILES: COC1(C)C2CCCC12
Rotational constants A, B, C (GHz): 2.42904, 1.49615, 1.26115
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1158.7622
Zero-point vibrational energy (Hartree): 0.206227
Internal energy at 0 K (Hartree): -388.287007
Internal energy at 298.15 K (Hartree): -388.277714
Enthalpy at 298.15 K (Hartree): -388.27677
Free energy at 298.15 K (Hartree): -388.320582
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -2161.4108248701
Atomization energy at 298.15 K (kcal/mol): -2176.021116917
Atomization enthalpy at 298.15 K (kcal/mol): -2189.062008955
Atomization free energy at 298.15 K (kcal/mol): -2006.482617824