Molecule SMILES: CCC1(CC1)C2COC2
Rotational constants A, B, C (GHz): 2.60414, 1.15951, 0.99516
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1329.6231
Zero-point vibrational energy (Hartree): 0.205668
Internal energy at 0 K (Hartree): -388.253863
Internal energy at 298.15 K (Hartree): -388.244305
Enthalpy at 298.15 K (Hartree): -388.243361
Free energy at 298.15 K (Hartree): -388.289349
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -2140.6126665741
Atomization energy at 298.15 K (kcal/mol): -2155.0566687361
Atomization enthalpy at 298.15 K (kcal/mol): -2168.097560774
Atomization free energy at 298.15 K (kcal/mol): -1986.8836292271