Molecule SMILES: CC1(O)C2CCC1O2
Rotational constants A, B, C (GHz): 3.27104, 2.21075, 1.82754
Dipole moment mu (Debye): 1.6332
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 804.4369
Zero-point vibrational energy (Hartree): 0.154615
Internal energy at 0 K (Hartree): -384.922172
Internal energy at 298.15 K (Hartree): -384.915132
Enthalpy at 298.15 K (Hartree): -384.914188
Free energy at 298.15 K (Hartree): -384.952815
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1700.331016868
Atomization energy at 298.15 K (kcal/mol): -1711.911067954
Atomization enthalpy at 298.15 K (kcal/mol): -1721.987607476
Atomization free energy at 298.15 K (kcal/mol): -1579.175971711