Molecule SMILES: CC(=O)C(O)C1CCC1
Rotational constants A, B, C (GHz): 2.81811, 1.11189, 0.85082
Dipole moment mu (Debye): 2.8925
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1384.6088
Zero-point vibrational energy (Hartree): 0.180789
Internal energy at 0 K (Hartree): -424.237492
Internal energy at 298.15 K (Hartree): -424.227714
Enthalpy at 298.15 K (Hartree): -424.226769
Free energy at 298.15 K (Hartree): -424.272951
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1994.006483886
Atomization energy at 298.15 K (kcal/mol): -2006.534701071
Atomization enthalpy at 298.15 K (kcal/mol): -2018.38897359
Atomization free energy at 298.15 K (kcal/mol): -1853.375441896