Molecule SMILES: COC1CC11CC2OC12
Rotational constants A, B, C (GHz): 2.85259, 1.31603, 1.12619
Dipole moment mu (Debye): 1.1251
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1151.3554
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -422.949217
Internal energy at 298.15 K (Hartree): -422.940795
Enthalpy at 298.15 K (Hartree): -422.939851
Free energy at 298.15 K (Hartree): -422.982401
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1813.453946825
Atomization energy at 298.15 K (kcal/mol): -1825.0559607261
Atomization enthalpy at 298.15 K (kcal/mol): -1835.724868744
Atomization free energy at 298.15 K (kcal/mol): -1684.7662836321