Molecule SMILES: OC1C2OC3CC1CC23
Rotational constants A, B, C (GHz): 2.53077, 2.06351, 1.77667
Dipole moment mu (Debye): 2.502
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 875.8643
Zero-point vibrational energy (Hartree): 0.163667
Internal energy at 0 K (Hartree): -423.030707
Internal energy at 298.15 K (Hartree): -423.024433
Enthalpy at 298.15 K (Hartree): -423.023489
Free energy at 298.15 K (Hartree): -423.060946
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1864.5896552351
Atomization energy at 298.15 K (kcal/mol): -1877.539558468
Atomization enthalpy at 298.15 K (kcal/mol): -1888.208466486
Atomization free energy at 298.15 K (kcal/mol): -1734.053978037