Molecule SMILES: CC(O)C1(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.05168, 1.33463, 1.21127
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1203.3908
Zero-point vibrational energy (Hartree): 0.178993
Internal energy at 0 K (Hartree): -461.340855
Internal energy at 298.15 K (Hartree): -461.330158
Enthalpy at 298.15 K (Hartree): -461.329213
Free energy at 298.15 K (Hartree): -461.375734
Heat capacity at 298.15 K (cal/mol K): 39.914
Atomization energy at 0 K (kcal/mol): -1922.1918438901
Atomization energy at 298.15 K (kcal/mol): -1934.142752795
Atomization enthalpy at 298.15 K (kcal/mol): -1945.997025314
Atomization free energy at 298.15 K (kcal/mol): -1780.940823008