Molecule SMILES: CCC1CC2OC(C)C12
Rotational constants A, B, C (GHz): 2.64913, 1.22824, 0.9899
Dipole moment mu (Debye): 1.699
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1319.1704
Zero-point vibrational energy (Hartree): 0.20553
Internal energy at 0 K (Hartree): -388.263278
Internal energy at 298.15 K (Hartree): -388.253917
Enthalpy at 298.15 K (Hartree): -388.252972
Free energy at 298.15 K (Hartree): -388.297828
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -2146.5206638091
Atomization energy at 298.15 K (kcal/mol): -2161.0882852441
Atomization enthalpy at 298.15 K (kcal/mol): -2174.128549773
Atomization free energy at 298.15 K (kcal/mol): -1992.204278038