Molecule SMILES: C1C2C1C13CC2C1CO3
Rotational constants A, B, C (GHz): 3.31686, 1.75761, 1.58741
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 914.6441
Zero-point vibrational energy (Hartree): 0.16237
Internal energy at 0 K (Hartree): -385.787385
Internal energy at 298.15 K (Hartree): -385.781216
Enthalpy at 298.15 K (Hartree): -385.780272
Free energy at 298.15 K (Hartree): -385.817391
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1848.5787631
Atomization energy at 298.15 K (kcal/mol): -1861.5951822871
Atomization enthalpy at 298.15 K (kcal/mol): -1872.264090305
Atomization free energy at 298.15 K (kcal/mol): -1718.1528999771