Molecule SMILES: CCC(C)C(CC)CO
Rotational constants A, B, C (GHz): 2.19657, 0.94658, 0.70761
Dipole moment mu (Debye): 1.4497
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1726.6629
Zero-point vibrational energy (Hartree): 0.250089
Internal energy at 0 K (Hartree): -390.695348
Internal energy at 298.15 K (Hartree): -390.683364
Enthalpy at 298.15 K (Hartree): -390.68242
Free energy at 298.15 K (Hartree): -390.732709
Heat capacity at 298.15 K (cal/mol K): 43.879
Atomization energy at 0 K (kcal/mol): -2416.9632376111
Atomization energy at 298.15 K (kcal/mol): -2433.4391139151
Atomization enthalpy at 298.15 K (kcal/mol): -2448.851989973
Atomization free energy at 298.15 K (kcal/mol): -2237.6688560951