Molecule SMILES: CC(C)(O)C(O)CCO
Rotational constants A, B, C (GHz): 2.72325, 0.85423, 0.77874
Dipole moment mu (Debye): 1.2553
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1589.9338
Zero-point vibrational energy (Hartree): 0.201516
Internal energy at 0 K (Hartree): -462.559056
Internal energy at 298.15 K (Hartree): -462.547368
Enthalpy at 298.15 K (Hartree): -462.546424
Free energy at 298.15 K (Hartree): -462.595645
Heat capacity at 298.15 K (cal/mol K): 42.773
Atomization energy at 0 K (kcal/mol): -2058.7723152851
Atomization energy at 298.15 K (kcal/mol): -2071.8784682591
Atomization enthalpy at 298.15 K (kcal/mol): -2084.9193602971
Atomization free energy at 298.15 K (kcal/mol): -1905.2233730211