Molecule SMILES: CCC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.76733, 1.76255, 1.48827
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 907.8261
Zero-point vibrational energy (Hartree): 0.153133
Internal energy at 0 K (Hartree): -384.872493
Internal energy at 298.15 K (Hartree): -384.864984
Enthalpy at 298.15 K (Hartree): -384.864039
Free energy at 298.15 K (Hartree): -384.904179
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1669.1569972571
Atomization energy at 298.15 K (kcal/mol): -1680.442746622
Atomization enthalpy at 298.15 K (kcal/mol): -1690.518658635
Atomization free energy at 298.15 K (kcal/mol): -1548.656443987