Molecule SMILES: CCC1CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.40493, 0.83019, 0.75806
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1592.1105
Zero-point vibrational energy (Hartree): 0.180833
Internal energy at 0 K (Hartree): -424.23883
Internal energy at 298.15 K (Hartree): -424.228829
Enthalpy at 298.15 K (Hartree): -424.227885
Free energy at 298.15 K (Hartree): -424.274436
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -1994.8460909281
Atomization energy at 298.15 K (kcal/mol): -2007.2343736061
Atomization enthalpy at 298.15 K (kcal/mol): -2019.0892736341
Atomization free energy at 298.15 K (kcal/mol): -1854.3072927611