Molecule SMILES: OC12C=CC3CC1C2O3
Rotational constants A, B, C (GHz): 2.9743, 1.87308, 1.60886
Dipole moment mu (Debye): 0.4106
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 881.5917
Zero-point vibrational energy (Hartree): 0.137966
Internal energy at 0 K (Hartree): -421.820325
Internal energy at 298.15 K (Hartree): -421.813771
Enthalpy at 298.15 K (Hartree): -421.812826
Free energy at 298.15 K (Hartree): -421.850654
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1732.9156767111
Atomization energy at 298.15 K (kcal/mol): -1743.912771936
Atomization enthalpy at 298.15 K (kcal/mol): -1753.395060435
Atomization free energy at 298.15 K (kcal/mol): -1615.8074370951