Molecule SMILES: CC1(C)COC1C1CO1
Rotational constants A, B, C (GHz): 2.93565, 1.29546, 1.14226
Dipole moment mu (Debye): 1.6751
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1181.1177
Zero-point vibrational energy (Hartree): 0.181124
Internal energy at 0 K (Hartree): -424.189023
Internal energy at 298.15 K (Hartree): -424.179834
Enthalpy at 298.15 K (Hartree): -424.178889
Free energy at 298.15 K (Hartree): -424.222743
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1963.5917501651
Atomization energy at 298.15 K (kcal/mol): -1976.4895701511
Atomization enthalpy at 298.15 K (kcal/mol): -1988.3438426701
Atomization free energy at 298.15 K (kcal/mol): -1821.869470024