Molecule SMILES: OC12C3C1C1OC3C21O
Rotational constants A, B, C (GHz): 2.75409, 1.97704, 1.49531
Dipole moment mu (Debye): 2.1047
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 873.5829
Zero-point vibrational energy (Hartree): 0.111849
Internal energy at 0 K (Hartree): -457.661266
Internal energy at 298.15 K (Hartree): -457.654305
Enthalpy at 298.15 K (Hartree): -457.653361
Free energy at 298.15 K (Hartree): -457.692215
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1496.7714898311
Atomization energy at 298.15 K (kcal/mol): -1505.735455896
Atomization enthalpy at 298.15 K (kcal/mol): -1514.032379894
Atomization free energy at 298.15 K (kcal/mol): -1393.167243895