Molecule SMILES: OC12C3C4C1CC4C23O
Rotational constants A, B, C (GHz): 2.54157, 2.00393, 1.658
Dipole moment mu (Debye): 2.2695
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 884.7727
Zero-point vibrational energy (Hartree): 0.13602
Internal energy at 0 K (Hartree): -421.736773
Internal energy at 298.15 K (Hartree): -421.729707
Enthalpy at 298.15 K (Hartree): -421.728763
Free energy at 298.15 K (Hartree): -421.76761
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1680.4860447431
Atomization energy at 298.15 K (kcal/mol): -1691.1618553601
Atomization enthalpy at 298.15 K (kcal/mol): -1700.644771368
Atomization free energy at 298.15 K (kcal/mol): -1563.6965796991