Molecule SMILES: C1OC2C3CC1C2CO3
Rotational constants A, B, C (GHz): 3.27934, 1.71471, 1.70743
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 892.9002
Zero-point vibrational energy (Hartree): 0.1641
Internal energy at 0 K (Hartree): -423.034331
Internal energy at 298.15 K (Hartree): -423.028178
Enthalpy at 298.15 K (Hartree): -423.027234
Free energy at 298.15 K (Hartree): -423.06452
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1866.8637478511
Atomization energy at 298.15 K (kcal/mol): -1879.8895796731
Atomization enthalpy at 298.15 K (kcal/mol): -1890.558487691
Atomization free energy at 298.15 K (kcal/mol): -1736.2966952031