Molecule SMILES: CCC(CC(C)O)OC
Rotational constants A, B, C (GHz): 2.08178, 0.90451, 0.75594
Dipole moment mu (Debye): 1.4978
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1694.9101
Zero-point vibrational energy (Hartree): 0.225368
Internal energy at 0 K (Hartree): -426.625083
Internal energy at 298.15 K (Hartree): -426.613113
Enthalpy at 298.15 K (Hartree): -426.612169
Free energy at 298.15 K (Hartree): -426.663161
Heat capacity at 298.15 K (cal/mol K): 42.546
Atomization energy at 0 K (kcal/mol): -2236.5380848771
Atomization energy at 298.15 K (kcal/mol): -2251.2450133101
Atomization enthalpy at 298.15 K (kcal/mol): -2265.471897358
Atomization free energy at 298.15 K (kcal/mol): -2070.8085654141