Molecule SMILES: O=CCC1COCO1
Rotational constants A, B, C (GHz): 6.11509, 1.08799, 0.97454
Dipole moment mu (Debye): 2.4204
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1143.5164
Zero-point vibrational energy (Hartree): 0.129827
Internal energy at 0 K (Hartree): -420.878894
Internal energy at 298.15 K (Hartree): -420.870913
Enthalpy at 298.15 K (Hartree): -420.869968
Free energy at 298.15 K (Hartree): -420.913276
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1536.8404495171
Atomization energy at 298.15 K (kcal/mol): -1546.052281637
Atomization enthalpy at 298.15 K (kcal/mol): -1554.94220164
Atomization free energy at 298.15 K (kcal/mol): -1431.1465986111