Molecule SMILES: CC1(O)CC(O)CC1O
Rotational constants A, B, C (GHz): 2.31702, 1.37492, 1.19809
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1160.8081
Zero-point vibrational energy (Hartree): 0.18054
Internal energy at 0 K (Hartree): -461.37125
Internal energy at 298.15 K (Hartree): -461.361236
Enthalpy at 298.15 K (Hartree): -461.360292
Free energy at 298.15 K (Hartree): -461.406121
Heat capacity at 298.15 K (cal/mol K): 38.099
Atomization energy at 0 K (kcal/mol): -1941.2649799451
Atomization energy at 298.15 K (kcal/mol): -1953.6444774971
Atomization enthalpy at 298.15 K (kcal/mol): -1965.4993775251
Atomization free energy at 298.15 K (kcal/mol): -1800.0089389911