Molecule SMILES: CCC1(CO)CC(O)C1
Rotational constants A, B, C (GHz): 2.38017, 1.0961, 0.89229
Dipole moment mu (Debye): 1.5972
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1410.2041
Zero-point vibrational energy (Hartree): 0.203891
Internal energy at 0 K (Hartree): -425.412145
Internal energy at 298.15 K (Hartree): -425.401682
Enthalpy at 298.15 K (Hartree): -425.400738
Free energy at 298.15 K (Hartree): -425.44758
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -2103.2601933491
Atomization energy at 298.15 K (kcal/mol): -2117.135672357
Atomization enthalpy at 298.15 K (kcal/mol): -2130.176564395
Atomization free energy at 298.15 K (kcal/mol): -1949.243129371