Molecule SMILES: OC1C2CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.8538, 1.3479, 1.2685
Dipole moment mu (Debye): 5.1011
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 987.3291
Zero-point vibrational energy (Hartree): 0.11349
Internal energy at 0 K (Hartree): -494.917105
Internal energy at 298.15 K (Hartree): -494.910104
Enthalpy at 298.15 K (Hartree): -494.90916
Free energy at 298.15 K (Hartree): -494.94845
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1520.6369121191
Atomization energy at 298.15 K (kcal/mol): -1529.575150315
Atomization enthalpy at 298.15 K (kcal/mol): -1537.8720743131
Atomization free energy at 298.15 K (kcal/mol): -1417.025136075