Molecule SMILES: CCC1C(C)C11COC1
Rotational constants A, B, C (GHz): 2.69264, 1.05721, 0.93091
Dipole moment mu (Debye): 2.0173
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1407.647
Zero-point vibrational energy (Hartree): 0.204589
Internal energy at 0 K (Hartree): -388.259294
Internal energy at 298.15 K (Hartree): -388.249276
Enthalpy at 298.15 K (Hartree): -388.248332
Free energy at 298.15 K (Hartree): -388.294501
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -2144.0206679531
Atomization energy at 298.15 K (kcal/mol): -2158.1760159751
Atomization enthalpy at 298.15 K (kcal/mol): -2171.216908013
Atomization free energy at 298.15 K (kcal/mol): -1990.1165555951