Molecule SMILES: C1CC(C1)OC(=O)CO
Rotational constants A, B, C (GHz): 5.19597, 0.76797, 0.71625
Dipole moment mu (Debye): 3.1168
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1595.2344
Zero-point vibrational energy (Hartree): 0.158227
Internal energy at 0 K (Hartree): -460.184125
Internal energy at 298.15 K (Hartree): -460.174825
Enthalpy at 298.15 K (Hartree): -460.173881
Free energy at 298.15 K (Hartree): -460.219498
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1824.1849782341
Atomization energy at 298.15 K (kcal/mol): -1835.235411724
Atomization enthalpy at 298.15 K (kcal/mol): -1845.904319742
Atomization free energy at 298.15 K (kcal/mol): -1696.61490857