Molecule SMILES: CC1(O)C(O)C1CCO
Rotational constants A, B, C (GHz): 2.7577, 0.86207, 0.80711
Dipole moment mu (Debye): 3.7362
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1524.4848
Zero-point vibrational energy (Hartree): 0.179148
Internal energy at 0 K (Hartree): -461.333694
Internal energy at 298.15 K (Hartree): -461.322802
Enthalpy at 298.15 K (Hartree): -461.321857
Free energy at 298.15 K (Hartree): -461.369822
Heat capacity at 298.15 K (cal/mol K): 39.545
Atomization energy at 0 K (kcal/mol): -1917.6982519411
Atomization energy at 298.15 K (kcal/mol): -1929.526796591
Atomization enthalpy at 298.15 K (kcal/mol): -1941.38106911
Atomization free energy at 298.15 K (kcal/mol): -1777.2309898