Molecule SMILES: CC(=O)CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.51924, 1.32598, 1.02492
Dipole moment mu (Debye): 4.1915
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1213.1369
Zero-point vibrational energy (Hartree): 0.156156
Internal energy at 0 K (Hartree): -460.16463
Internal energy at 298.15 K (Hartree): -460.154991
Enthalpy at 298.15 K (Hartree): -460.154047
Free energy at 298.15 K (Hartree): -460.199137
Heat capacity at 298.15 K (cal/mol K): 36.063
Atomization energy at 0 K (kcal/mol): -1811.9516902791
Atomization energy at 298.15 K (kcal/mol): -1822.789398218
Atomization enthalpy at 298.15 K (kcal/mol): -1833.458306236
Atomization free energy at 298.15 K (kcal/mol): -1683.838197821