Molecule SMILES: CCC12OC(C)C1C2C
Rotational constants A, B, C (GHz): 2.56118, 1.24851, 1.0668
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1300.7986
Zero-point vibrational energy (Hartree): 0.204212
Internal energy at 0 K (Hartree): -388.265662
Internal energy at 298.15 K (Hartree): -388.25576
Enthalpy at 298.15 K (Hartree): -388.254815
Free energy at 298.15 K (Hartree): -388.300026
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -2148.0166452651
Atomization energy at 298.15 K (kcal/mol): -2162.244784331
Atomization enthalpy at 298.15 K (kcal/mol): -2175.28504886
Atomization free energy at 298.15 K (kcal/mol): -1993.58354282