Molecule SMILES: C1OC2C3C4CCC3C124
Rotational constants A, B, C (GHz): 3.88353, 1.52534, 1.44824
Dipole moment mu (Debye): 2.02
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 967.9795
Zero-point vibrational energy (Hartree): 0.161538
Internal energy at 0 K (Hartree): -385.770144
Internal energy at 298.15 K (Hartree): -385.763694
Enthalpy at 298.15 K (Hartree): -385.76275
Free energy at 298.15 K (Hartree): -385.800588
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1837.7598804311
Atomization energy at 298.15 K (kcal/mol): -1850.5999695891
Atomization enthalpy at 298.15 K (kcal/mol): -1861.268877607
Atomization free energy at 298.15 K (kcal/mol): -1707.60886625