Molecule SMILES: CCCC1OC2C(C)C12
Rotational constants A, B, C (GHz): 2.98951, 0.94561, 0.85179
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1507.729
Zero-point vibrational energy (Hartree): 0.204954
Internal energy at 0 K (Hartree): -388.254909
Internal energy at 298.15 K (Hartree): -388.24524
Enthalpy at 298.15 K (Hartree): -388.244296
Free energy at 298.15 K (Hartree): -388.289873
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -2141.269040988
Atomization energy at 298.15 K (kcal/mol): -2155.6433896511
Atomization enthalpy at 298.15 K (kcal/mol): -2168.684281689
Atomization free energy at 298.15 K (kcal/mol): -1987.212443943