Molecule SMILES: CC(C)C(C(C)C)O
Rotational constants A, B, C (GHz): 2.81139, 1.34244, 1.13986
Dipole moment mu (Debye): 1.477
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1222.0303
Zero-point vibrational energy (Hartree): 0.220836
Internal energy at 0 K (Hartree): -351.419634
Internal energy at 298.15 K (Hartree): -351.408941
Enthalpy at 298.15 K (Hartree): -351.407996
Free energy at 298.15 K (Hartree): -351.454454
Heat capacity at 298.15 K (cal/mol K): 39.778
Atomization energy at 0 K (kcal/mol): -2148.140892047
Atomization energy at 298.15 K (kcal/mol): -2162.7605967291
Atomization enthalpy at 298.15 K (kcal/mol): -2176.394484772
Atomization free energy at 298.15 K (kcal/mol): -1989.750090339