Molecule SMILES: COC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.53442, 1.47154, 1.20683
Dipole moment mu (Debye): 0.9659
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1168.7477
Zero-point vibrational energy (Hartree): 0.20712
Internal energy at 0 K (Hartree): -388.291457
Internal energy at 298.15 K (Hartree): -388.282764
Enthalpy at 298.15 K (Hartree): -388.28182
Free energy at 298.15 K (Hartree): -388.324588
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -2164.20323992
Atomization energy at 298.15 K (kcal/mol): -2179.190037367
Atomization enthalpy at 298.15 K (kcal/mol): -2192.230929405
Atomization free energy at 298.15 K (kcal/mol): -2008.996418878