Molecule SMILES: O=CC1(CC2CO2)CC1
Rotational constants A, B, C (GHz): 3.00775, 1.08001, 0.8913
Dipole moment mu (Debye): 4.1703
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1329.9198
Zero-point vibrational energy (Hartree): 0.157429
Internal energy at 0 K (Hartree): -423.00139
Internal energy at 298.15 K (Hartree): -422.992318
Enthalpy at 298.15 K (Hartree): -422.991374
Free energy at 298.15 K (Hartree): -423.036071
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1846.1929738821
Atomization energy at 298.15 K (kcal/mol): -1857.3871069331
Atomization enthalpy at 298.15 K (kcal/mol): -1868.056014951
Atomization free energy at 298.15 K (kcal/mol): -1718.4446916621