Molecule SMILES: OC1CC2(CO2)CC1O
Rotational constants A, B, C (GHz): 2.83076, 1.38578, 1.22185
Dipole moment mu (Debye): 3.2745
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1086.1244
Zero-point vibrational energy (Hartree): 0.159748
Internal energy at 0 K (Hartree): -460.150352
Internal energy at 298.15 K (Hartree): -460.142199
Enthalpy at 298.15 K (Hartree): -460.141255
Free energy at 298.15 K (Hartree): -460.183017
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1802.9921167771
Atomization energy at 298.15 K (kcal/mol): -1814.76230309
Atomization enthalpy at 298.15 K (kcal/mol): -1825.431211108
Atomization free energy at 298.15 K (kcal/mol): -1673.722752741