Molecule SMILES: CC(O)C(O)CCCO
Rotational constants A, B, C (GHz): 3.59742, 0.61775, 0.55098
Dipole moment mu (Debye): 1.3161
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 2026.1356
Zero-point vibrational energy (Hartree): 0.202304
Internal energy at 0 K (Hartree): -462.556057
Internal energy at 298.15 K (Hartree): -462.544325
Enthalpy at 298.15 K (Hartree): -462.543381
Free energy at 298.15 K (Hartree): -462.593635
Heat capacity at 298.15 K (cal/mol K): 41.691
Atomization energy at 0 K (kcal/mol): -2056.8904157941
Atomization energy at 298.15 K (kcal/mol): -2069.9689583721
Atomization enthalpy at 298.15 K (kcal/mol): -2083.0098504101
Atomization free energy at 298.15 K (kcal/mol): -1903.962079931