Molecule SMILES: C1OC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.98869, 2.19938, 2.07518
Dipole moment mu (Debye): 0.6363
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 725.1938
Zero-point vibrational energy (Hartree): 0.131454
Internal energy at 0 K (Hartree): -383.600915
Internal energy at 298.15 K (Hartree): -383.594963
Enthalpy at 298.15 K (Hartree): -383.594019
Free energy at 298.15 K (Hartree): -383.630563
Heat capacity at 298.15 K (cal/mol K): 24.705
Atomization energy at 0 K (kcal/mol): -1499.081977969
Atomization energy at 298.15 K (kcal/mol): -1509.5676533591
Atomization enthalpy at 298.15 K (kcal/mol): -1518.458200871
Atomization free energy at 298.15 K (kcal/mol): -1390.673523129