Molecule SMILES: COC1CCC2(C)CC12
Rotational constants A, B, C (GHz): 3.7011, 1.05659, 0.93981
Dipole moment mu (Debye): 1.1294
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1367.3021
Zero-point vibrational energy (Hartree): 0.206038
Internal energy at 0 K (Hartree): -388.290142
Internal energy at 298.15 K (Hartree): -388.280872
Enthalpy at 298.15 K (Hartree): -388.279928
Free energy at 298.15 K (Hartree): -388.323907
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2163.3780655851
Atomization energy at 298.15 K (kcal/mol): -2178.002790339
Atomization enthalpy at 298.15 K (kcal/mol): -2191.043682377
Atomization free energy at 298.15 K (kcal/mol): -2008.569085249