Molecule SMILES: C1OC23CC(C2)COC13
Rotational constants A, B, C (GHz): 2.84946, 1.92976, 1.45912
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 935.0118
Zero-point vibrational energy (Hartree): 0.162231
Internal energy at 0 K (Hartree): -422.981738
Internal energy at 298.15 K (Hartree): -422.975141
Enthalpy at 298.15 K (Hartree): -422.974197
Free energy at 298.15 K (Hartree): -423.012304
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1833.8611670141
Atomization energy at 298.15 K (kcal/mol): -1846.6083848401
Atomization enthalpy at 298.15 K (kcal/mol): -1857.277292858
Atomization free energy at 298.15 K (kcal/mol): -1703.5306852591