Molecule SMILES: CC1(OC=O)C(O)C1O
Rotational constants A, B, C (GHz): 3.10365, 0.98657, 0.94117
Dipole moment mu (Debye): 4.436
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1289.163
Zero-point vibrational energy (Hartree): 0.13203
Internal energy at 0 K (Hartree): -496.087957
Internal energy at 298.15 K (Hartree): -496.078161
Enthalpy at 298.15 K (Hartree): -496.077216
Free energy at 298.15 K (Hartree): -496.122705
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1627.5054598731
Atomization energy at 298.15 K (kcal/mol): -1636.466915902
Atomization enthalpy at 298.15 K (kcal/mol): -1645.949204401
Atomization free energy at 298.15 K (kcal/mol): -1512.658135184