Molecule SMILES: CCC1OC2(C)C(C)C12
Rotational constants A, B, C (GHz): 2.6632, 1.18716, 1.00213
Dipole moment mu (Debye): 1.4117
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1344.8148
Zero-point vibrational energy (Hartree): 0.204145
Internal energy at 0 K (Hartree): -388.265396
Internal energy at 298.15 K (Hartree): -388.255461
Enthalpy at 298.15 K (Hartree): -388.254517
Free energy at 298.15 K (Hartree): -388.299834
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -2147.8497278711
Atomization energy at 298.15 K (kcal/mol): -2162.0571591401
Atomization enthalpy at 298.15 K (kcal/mol): -2175.098051178
Atomization free energy at 298.15 K (kcal/mol): -1993.463061092