Molecule SMILES: C1C(CO1)(CC=O)CO
Rotational constants A, B, C (GHz): 2.71897, 1.21339, 1.00658
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1212.7574
Zero-point vibrational energy (Hartree): 0.158017
Internal energy at 0 K (Hartree): -460.139091
Internal energy at 298.15 K (Hartree): -460.129883
Enthalpy at 298.15 K (Hartree): -460.128939
Free energy at 298.15 K (Hartree): -460.173724
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1795.9257379281
Atomization energy at 298.15 K (kcal/mol): -1807.0339022461
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7028102641
Atomization free energy at 298.15 K (kcal/mol): -1667.8913116041