Molecule SMILES: CC12C3OC1C(C)(O)C23
Rotational constants A, B, C (GHz): 2.68108, 1.70711, 1.31378
Dipole moment mu (Debye): 0.7498
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1032.6535
Zero-point vibrational energy (Hartree): 0.157344
Internal energy at 0 K (Hartree): -422.962025
Internal energy at 298.15 K (Hartree): -422.953538
Enthalpy at 298.15 K (Hartree): -422.952593
Free energy at 298.15 K (Hartree): -422.994374
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1821.4910820971
Atomization energy at 298.15 K (kcal/mol): -1833.052307913
Atomization enthalpy at 298.15 K (kcal/mol): -1843.720588422
Atomization free energy at 298.15 K (kcal/mol): -1692.279448889