Molecule SMILES: OC1CC11CC2OC12
Rotational constants A, B, C (GHz): 4.26933, 1.59386, 1.53525
Dipole moment mu (Debye): 2.7398
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 876.1046
Zero-point vibrational energy (Hartree): 0.129589
Internal energy at 0 K (Hartree): -383.669186
Internal energy at 298.15 K (Hartree): -383.662072
Enthalpy at 298.15 K (Hartree): -383.661128
Free energy at 298.15 K (Hartree): -383.700369
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1541.9226449081
Atomization energy at 298.15 K (kcal/mol): -1551.6791548401
Atomization enthalpy at 298.15 K (kcal/mol): -1560.569702352
Atomization free energy at 298.15 K (kcal/mol): -1434.4774163831