Molecule SMILES: C1CC2COCC22OC12
Rotational constants A, B, C (GHz): 2.87213, 1.72975, 1.29379
Dipole moment mu (Debye): 1.8553
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1005.0776
Zero-point vibrational energy (Hartree): 0.1618
Internal energy at 0 K (Hartree): -423.021026
Internal energy at 298.15 K (Hartree): -423.013739
Enthalpy at 298.15 K (Hartree): -423.012795
Free energy at 298.15 K (Hartree): -423.05287
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1858.5147406061
Atomization energy at 298.15 K (kcal/mol): -1870.828977222
Atomization enthalpy at 298.15 K (kcal/mol): -1881.49788524
Atomization free energy at 298.15 K (kcal/mol): -1728.986215353