Molecule SMILES: CCC(C)C(O)CO
Rotational constants A, B, C (GHz): 3.77989, 1.06744, 0.88401
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1354.5622
Zero-point vibrational energy (Hartree): 0.198409
Internal energy at 0 K (Hartree): -387.343033
Internal energy at 298.15 K (Hartree): -387.332847
Enthalpy at 298.15 K (Hartree): -387.331903
Free energy at 298.15 K (Hartree): -387.378008
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -1963.739842289
Atomization energy at 298.15 K (kcal/mol): -1976.8999610371
Atomization enthalpy at 298.15 K (kcal/mol): -1989.348484579
Atomization free energy at 298.15 K (kcal/mol): -1818.5612425761