Molecule SMILES: CCC(CC)C(O)CO
Rotational constants A, B, C (GHz): 1.81603, 1.00793, 0.78814
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1627.6105
Zero-point vibrational energy (Hartree): 0.227002
Internal energy at 0 K (Hartree): -426.628493
Internal energy at 298.15 K (Hartree): -426.616931
Enthalpy at 298.15 K (Hartree): -426.615987
Free energy at 298.15 K (Hartree): -426.665517
Heat capacity at 298.15 K (cal/mol K): 42.111
Atomization energy at 0 K (kcal/mol): -2238.6778905671
Atomization energy at 298.15 K (kcal/mol): -2253.6408426721
Atomization enthalpy at 298.15 K (kcal/mol): -2267.8677267201
Atomization free energy at 298.15 K (kcal/mol): -2072.2869766181