Molecule SMILES: CCC1(C)CCO1
Rotational constants A, B, C (GHz): 4.05463, 2.09787, 1.87775
Dipole moment mu (Debye): 1.566
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 803.5901
Zero-point vibrational energy (Hartree): 0.1707
Internal energy at 0 K (Hartree): -310.914024
Internal energy at 298.15 K (Hartree): -310.906011
Enthalpy at 298.15 K (Hartree): -310.905067
Free energy at 298.15 K (Hartree): -310.946115
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1735.399357333
Atomization energy at 298.15 K (kcal/mol): -1747.257394906
Atomization enthalpy at 298.15 K (kcal/mol): -1757.927557942
Atomization free energy at 298.15 K (kcal/mol): -1611.1651255131