Molecule SMILES: CCC1(C)CC2COC12
Rotational constants A, B, C (GHz): 2.71446, 1.27913, 1.15387
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1225.6867
Zero-point vibrational energy (Hartree): 0.205457
Internal energy at 0 K (Hartree): -388.264757
Internal energy at 298.15 K (Hartree): -388.255563
Enthalpy at 298.15 K (Hartree): -388.254619
Free energy at 298.15 K (Hartree): -388.298478
Heat capacity at 298.15 K (cal/mol K): 35.58
Atomization energy at 0 K (kcal/mol): -2147.44874962
Atomization energy at 298.15 K (kcal/mol): -2162.1211650581
Atomization enthalpy at 298.15 K (kcal/mol): -2175.162057096
Atomization free energy at 298.15 K (kcal/mol): -1992.6121588881