Molecule SMILES: C1OC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.96617, 2.34357, 1.98358
Dipole moment mu (Debye): 1.0449
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 721.3735
Zero-point vibrational energy (Hartree): 0.132299
Internal energy at 0 K (Hartree): -383.64599
Internal energy at 298.15 K (Hartree): -383.640243
Enthalpy at 298.15 K (Hartree): -383.639299
Free energy at 298.15 K (Hartree): -383.675471
Heat capacity at 298.15 K (cal/mol K): 24.061
Atomization energy at 0 K (kcal/mol): -1527.366946144
Atomization energy at 298.15 K (kcal/mol): -1537.981260879
Atomization enthalpy at 298.15 K (kcal/mol): -1546.871808391
Atomization free energy at 298.15 K (kcal/mol): -1418.8536973011