Molecule SMILES: CC1=CCOC2CCC12
Rotational constants A, B, C (GHz): 2.352, 1.75376, 1.11196
Dipole moment mu (Debye): 1.2583
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1146.1237
Zero-point vibrational energy (Hartree): 0.183895
Internal energy at 0 K (Hartree): -387.092897
Internal energy at 298.15 K (Hartree): -387.084695
Enthalpy at 298.15 K (Hartree): -387.08375
Free energy at 298.15 K (Hartree): -387.125465
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -2039.947672794
Atomization energy at 298.15 K (kcal/mol): -2053.4654716721
Atomization enthalpy at 298.15 K (kcal/mol): -2065.319744191
Atomization free energy at 298.15 K (kcal/mol): -1897.7585259571