Molecule SMILES: CC(O)C(O)CCO
Rotational constants A, B, C (GHz): 3.73593, 1.00352, 0.83493
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1378.1195
Zero-point vibrational energy (Hartree): 0.173956
Internal energy at 0 K (Hartree): -423.267491
Internal energy at 298.15 K (Hartree): -423.257134
Enthalpy at 298.15 K (Hartree): -423.25619
Free energy at 298.15 K (Hartree): -423.302842
Heat capacity at 298.15 K (cal/mol K): 36.808
Atomization energy at 0 K (kcal/mol): -1780.0033245621
Atomization energy at 298.15 K (kcal/mol): -1791.2784062741
Atomization enthalpy at 298.15 K (kcal/mol): -1802.540937806
Atomization free energy at 298.15 K (kcal/mol): -1648.175606333