Molecule SMILES: CC1OC1CC(=O)CO
Rotational constants A, B, C (GHz): 3.46957, 0.82741, 0.77015
Dipole moment mu (Debye): 4.2205
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1534.1188
Zero-point vibrational energy (Hartree): 0.156198
Internal energy at 0 K (Hartree): -460.158703
Internal energy at 298.15 K (Hartree): -460.148781
Enthalpy at 298.15 K (Hartree): -460.147836
Free energy at 298.15 K (Hartree): -460.194924
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1808.2324444361
Atomization energy at 298.15 K (kcal/mol): -1818.892567328
Atomization enthalpy at 298.15 K (kcal/mol): -1829.560847837
Atomization free energy at 298.15 K (kcal/mol): -1681.1945024041