Molecule SMILES: CC(C)OCC(O)CO
Rotational constants A, B, C (GHz): 4.15332, 0.62782, 0.61546
Dipole moment mu (Debye): 3.3469
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1926.7543
Zero-point vibrational energy (Hartree): 0.202658
Internal energy at 0 K (Hartree): -462.556875
Internal energy at 298.15 K (Hartree): -462.545516
Enthalpy at 298.15 K (Hartree): -462.544572
Free energy at 298.15 K (Hartree): -462.594392
Heat capacity at 298.15 K (cal/mol K): 40.624
Atomization energy at 0 K (kcal/mol): -2057.4037181561
Atomization energy at 298.15 K (kcal/mol): -2070.7163215911
Atomization enthalpy at 298.15 K (kcal/mol): -2083.7572136291
Atomization free energy at 298.15 K (kcal/mol): -1904.4371042441