Molecule SMILES: C1CC(C1)C(=O)CO
Rotational constants A, B, C (GHz): 5.42926, 1.08328, 1.04093
Dipole moment mu (Debye): 3.0694
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1176.7722
Zero-point vibrational energy (Hartree): 0.1533
Internal energy at 0 K (Hartree): -384.945606
Internal energy at 298.15 K (Hartree): -384.9373
Enthalpy at 298.15 K (Hartree): -384.936356
Free energy at 298.15 K (Hartree): -384.97953
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1715.036062774
Atomization energy at 298.15 K (kcal/mol): -1725.821687466
Atomization enthalpy at 298.15 K (kcal/mol): -1735.898226988
Atomization free energy at 298.15 K (kcal/mol): -1595.939874646