Molecule SMILES: OCCC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.91871, 1.07726, 0.93126
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1322.6662
Zero-point vibrational energy (Hartree): 0.181128
Internal energy at 0 K (Hartree): -461.345595
Internal energy at 298.15 K (Hartree): -461.335979
Enthalpy at 298.15 K (Hartree): -461.335035
Free energy at 298.15 K (Hartree): -461.379811
Heat capacity at 298.15 K (cal/mol K): 37.091
Atomization energy at 0 K (kcal/mol): -1925.1662365501
Atomization energy at 298.15 K (kcal/mol): -1937.7954826841
Atomization enthalpy at 298.15 K (kcal/mol): -1949.6503827121
Atomization free energy at 298.15 K (kcal/mol): -1783.4991772011