Molecule SMILES: CC(O)C(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.54074, 1.20145, 1.11755
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1230.5129
Zero-point vibrational energy (Hartree): 0.179419
Internal energy at 0 K (Hartree): -461.341964
Internal energy at 298.15 K (Hartree): -461.331743
Enthalpy at 298.15 K (Hartree): -461.330799
Free energy at 298.15 K (Hartree): -461.376517
Heat capacity at 298.15 K (cal/mol K): 38.569
Atomization energy at 0 K (kcal/mol): -1922.8877513711
Atomization energy at 298.15 K (kcal/mol): -1935.1373545601
Atomization enthalpy at 298.15 K (kcal/mol): -1946.9922545881
Atomization free energy at 298.15 K (kcal/mol): -1781.432162555