Molecule SMILES: CC1(CCO)C(O)C1O
Rotational constants A, B, C (GHz): 3.04396, 0.84942, 0.82062
Dipole moment mu (Debye): 0.7038
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1500.6427
Zero-point vibrational energy (Hartree): 0.179535
Internal energy at 0 K (Hartree): -461.329348
Internal energy at 298.15 K (Hartree): -461.318556
Enthalpy at 298.15 K (Hartree): -461.317612
Free energy at 298.15 K (Hartree): -461.365306
Heat capacity at 298.15 K (cal/mol K): 39.07
Atomization energy at 0 K (kcal/mol): -1914.9710978271
Atomization energy at 298.15 K (kcal/mol): -1926.862393377
Atomization enthalpy at 298.15 K (kcal/mol): -1938.717293405
Atomization free energy at 298.15 K (kcal/mol): -1774.397159156