Molecule SMILES: CC1COCC2OCC12
Rotational constants A, B, C (GHz): 2.22316, 1.77523, 1.13203
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1124.5889
Zero-point vibrational energy (Hartree): 0.184623
Internal energy at 0 K (Hartree): -424.210391
Internal energy at 298.15 K (Hartree): -424.20226
Enthalpy at 298.15 K (Hartree): -424.201316
Free energy at 298.15 K (Hartree): -424.243044
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1977.0003624771
Atomization energy at 298.15 K (kcal/mol): -1990.5620869851
Atomization enthalpy at 298.15 K (kcal/mol): -2002.416987013
Atomization free energy at 298.15 K (kcal/mol): -1834.608530233