Molecule SMILES: CC(O)C(O)C1CCO1
Rotational constants A, B, C (GHz): 3.16235, 1.01971, 0.91035
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1374.9158
Zero-point vibrational energy (Hartree): 0.181129
Internal energy at 0 K (Hartree): -461.341939
Internal energy at 298.15 K (Hartree): -461.332072
Enthalpy at 298.15 K (Hartree): -461.331128
Free energy at 298.15 K (Hartree): -461.377008
Heat capacity at 298.15 K (cal/mol K): 36.372
Atomization energy at 0 K (kcal/mol): -1922.8720636461
Atomization energy at 298.15 K (kcal/mol): -1935.343805021
Atomization enthalpy at 298.15 K (kcal/mol): -1947.198705049
Atomization free energy at 298.15 K (kcal/mol): -1781.740269474