Molecule SMILES: OC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 3.22512, 2.15639, 1.65995
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 814.9198
Zero-point vibrational energy (Hartree): 0.130202
Internal energy at 0 K (Hartree): -383.676922
Internal energy at 298.15 K (Hartree): -383.669976
Enthalpy at 298.15 K (Hartree): -383.669032
Free energy at 298.15 K (Hartree): -383.707878
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1546.777054532
Atomization energy at 298.15 K (kcal/mol): -1556.638985976
Atomization enthalpy at 298.15 K (kcal/mol): -1565.529533488
Atomization free energy at 298.15 K (kcal/mol): -1439.189381464