Molecule SMILES: C1C2CC1OCO2
Rotational constants A, B, C (GHz): 4.17977, 3.49904, 2.78071
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 55.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 565.4118
Zero-point vibrational energy (Hartree): 0.127826
Internal energy at 0 K (Hartree): -345.625747
Internal energy at 298.15 K (Hartree): -345.6205
Enthalpy at 298.15 K (Hartree): -345.619556
Free energy at 298.15 K (Hartree): -345.654418
Heat capacity at 298.15 K (cal/mol K): 21.358
Atomization energy at 0 K (kcal/mol): -1418.512332405
Atomization energy at 298.15 K (kcal/mol): -1428.551221387
Atomization enthalpy at 298.15 K (kcal/mol): -1436.849400403
Atomization free energy at 298.15 K (kcal/mol): -1318.6179196771