Molecule SMILES: CCC1(CC)C2COC12
Rotational constants A, B, C (GHz): 2.29596, 1.36323, 1.0431
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1279.8512
Zero-point vibrational energy (Hartree): 0.205002
Internal energy at 0 K (Hartree): -388.250936
Internal energy at 298.15 K (Hartree): -388.24133
Enthalpy at 298.15 K (Hartree): -388.240386
Free energy at 298.15 K (Hartree): -388.285427
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -2138.7759477311
Atomization energy at 298.15 K (kcal/mol): -2153.1898294611
Atomization enthalpy at 298.15 K (kcal/mol): -2166.230721499
Atomization free energy at 298.15 K (kcal/mol): -1984.4225389291