Molecule SMILES: CC1(C=O)C(O)CC1O
Rotational constants A, B, C (GHz): 1.77481, 1.59309, 1.21847
Dipole moment mu (Debye): 2.6428
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1137.5713
Zero-point vibrational energy (Hartree): 0.155967
Internal energy at 0 K (Hartree): -460.156217
Internal energy at 298.15 K (Hartree): -460.146146
Enthalpy at 298.15 K (Hartree): -460.145202
Free energy at 298.15 K (Hartree): -460.191344
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1806.6724570621
Atomization energy at 298.15 K (kcal/mol): -1817.239081113
Atomization enthalpy at 298.15 K (kcal/mol): -1827.907989131
Atomization free energy at 298.15 K (kcal/mol): -1678.948020184