Molecule SMILES: CC(O)C1CC(O)CO1
Rotational constants A, B, C (GHz): 2.68412, 1.32131, 1.14559
Dipole moment mu (Debye): 3.4235
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1177.8909
Zero-point vibrational energy (Hartree): 0.182274
Internal energy at 0 K (Hartree): -461.368537
Internal energy at 298.15 K (Hartree): -461.359268
Enthalpy at 298.15 K (Hartree): -461.358324
Free energy at 298.15 K (Hartree): -461.402357
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -1939.5625480281
Atomization energy at 298.15 K (kcal/mol): -1952.4095397851
Atomization enthalpy at 298.15 K (kcal/mol): -1964.264439813
Atomization free energy at 298.15 K (kcal/mol): -1797.646995115