Molecule SMILES: C1C2CC3COC(O3)C12
Rotational constants A, B, C (GHz): 2.65691, 1.96604, 1.68012
Dipole moment mu (Debye): 1.5386
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 900.9472
Zero-point vibrational energy (Hartree): 0.16327
Internal energy at 0 K (Hartree): -423.023998
Internal energy at 298.15 K (Hartree): -423.017392
Enthalpy at 298.15 K (Hartree): -423.016448
Free energy at 298.15 K (Hartree): -423.054765
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1860.3796973541
Atomization energy at 298.15 K (kcal/mol): -1873.121267599
Atomization enthalpy at 298.15 K (kcal/mol): -1883.7901756171
Atomization free energy at 298.15 K (kcal/mol): -1730.175344908