Molecule SMILES: C1C(CO1)(CCO)CO
Rotational constants A, B, C (GHz): 2.43922, 1.01808, 0.8341
Dipole moment mu (Debye): 4.0251
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1434.2714
Zero-point vibrational energy (Hartree): 0.180928
Internal energy at 0 K (Hartree): -461.321437
Internal energy at 298.15 K (Hartree): -461.311194
Enthalpy at 298.15 K (Hartree): -461.31025
Free energy at 298.15 K (Hartree): -461.35723
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -1910.0068741281
Atomization energy at 298.15 K (kcal/mol): -1922.242672119
Atomization enthalpy at 298.15 K (kcal/mol): -1934.097572147
Atomization free energy at 298.15 K (kcal/mol): -1769.329396472