Molecule SMILES: OC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 7.37418, 1.69002, 1.60135
Dipole moment mu (Debye): 0.6604
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 782.2759
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -345.615042
Internal energy at 298.15 K (Hartree): -345.608376
Enthalpy at 298.15 K (Hartree): -345.607431
Free energy at 298.15 K (Hartree): -345.645545
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1411.7948485601
Atomization energy at 298.15 K (kcal/mol): -1420.943302271
Atomization enthalpy at 298.15 K (kcal/mol): -1429.240853778
Atomization free energy at 298.15 K (kcal/mol): -1313.05003232