Molecule SMILES: CC(C)C(O)CCCO
Rotational constants A, B, C (GHz): 3.53917, 0.61695, 0.54803
Dipole moment mu (Debye): 2.7229
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 2081.1987
Zero-point vibrational energy (Hartree): 0.225975
Internal energy at 0 K (Hartree): -426.628993
Internal energy at 298.15 K (Hartree): -426.617056
Enthalpy at 298.15 K (Hartree): -426.616112
Free energy at 298.15 K (Hartree): -426.666868
Heat capacity at 298.15 K (cal/mol K): 42.779
Atomization energy at 0 K (kcal/mol): -2238.9916450671
Atomization energy at 298.15 K (kcal/mol): -2253.719281297
Atomization enthalpy at 298.15 K (kcal/mol): -2267.946165345
Atomization free energy at 298.15 K (kcal/mol): -2073.1347412771