Molecule SMILES: CC1(CC1)OC(=O)CO
Rotational constants A, B, C (GHz): 3.73895, 0.914, 0.87755
Dipole moment mu (Debye): 2.9122
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1404.1103
Zero-point vibrational energy (Hartree): 0.156374
Internal energy at 0 K (Hartree): -460.181555
Internal energy at 298.15 K (Hartree): -460.171805
Enthalpy at 298.15 K (Hartree): -460.170861
Free energy at 298.15 K (Hartree): -460.216615
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1822.5722801041
Atomization energy at 298.15 K (kcal/mol): -1833.340334544
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0092425621
Atomization free energy at 298.15 K (kcal/mol): -1694.805800123