Molecule SMILES: CC(C=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.36121, 1.22685, 1.07155
Dipole moment mu (Debye): 4.2972
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1219.7062
Zero-point vibrational energy (Hartree): 0.155172
Internal energy at 0 K (Hartree): -460.149113
Internal energy at 298.15 K (Hartree): -460.138956
Enthalpy at 298.15 K (Hartree): -460.138011
Free energy at 298.15 K (Hartree): -460.184175
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -1802.2146331261
Atomization energy at 298.15 K (kcal/mol): -1812.7272914031
Atomization enthalpy at 298.15 K (kcal/mol): -1823.3955719121
Atomization free energy at 298.15 K (kcal/mol): -1674.4494081631