Molecule SMILES: CC1OCC(O)CC1O
Rotational constants A, B, C (GHz): 2.33895, 1.5738, 1.25893
Dipole moment mu (Debye): 2.3872
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1101.9421
Zero-point vibrational energy (Hartree): 0.183468
Internal energy at 0 K (Hartree): -461.373359
Internal energy at 298.15 K (Hartree): -461.364542
Enthalpy at 298.15 K (Hartree): -461.363598
Free energy at 298.15 K (Hartree): -461.40621
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1942.5883964261
Atomization energy at 298.15 K (kcal/mol): -1955.719022251
Atomization enthalpy at 298.15 K (kcal/mol): -1967.573922279
Atomization free energy at 298.15 K (kcal/mol): -1800.0647872921