Molecule SMILES: CCCC1(CC1)CCO
Rotational constants A, B, C (GHz): 1.76671, 1.01388, 0.72373
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1693.957
Zero-point vibrational energy (Hartree): 0.227399
Internal energy at 0 K (Hartree): -389.4808
Internal energy at 298.15 K (Hartree): -389.469727
Enthalpy at 298.15 K (Hartree): -389.468783
Free energy at 298.15 K (Hartree): -389.517758
Heat capacity at 298.15 K (cal/mol K): 40.488
Atomization energy at 0 K (kcal/mol): -2282.6750565931
Atomization energy at 298.15 K (kcal/mol): -2297.9454881081
Atomization enthalpy at 298.15 K (kcal/mol): -2312.172372156
Atomization free energy at 298.15 K (kcal/mol): -2116.4987507221