Molecule SMILES: C1OC2C3CCCC12O3
Rotational constants A, B, C (GHz): 2.86672, 1.73278, 1.54642
Dipole moment mu (Debye): 0.7061
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 947.1977
Zero-point vibrational energy (Hartree): 0.16081
Internal energy at 0 K (Hartree): -422.895123
Internal energy at 298.15 K (Hartree): -422.888174
Enthalpy at 298.15 K (Hartree): -422.88723
Free energy at 298.15 K (Hartree): -422.926036
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1779.5094749791
Atomization energy at 298.15 K (kcal/mol): -1792.035809637
Atomization enthalpy at 298.15 K (kcal/mol): -1802.704717655
Atomization free energy at 298.15 K (kcal/mol): -1649.396738847