Molecule SMILES: C1OC11CCC11CO1
Rotational constants A, B, C (GHz): 3.17345, 2.13383, 1.57012
Dipole moment mu (Debye): 3.1722
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 842.586
Zero-point vibrational energy (Hartree): 0.129292
Internal energy at 0 K (Hartree): -383.677803
Internal energy at 298.15 K (Hartree): -383.670608
Enthalpy at 298.15 K (Hartree): -383.669663
Free energy at 298.15 K (Hartree): -383.70992
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1547.329889961
Atomization energy at 298.15 K (kcal/mol): -1557.0355716641
Atomization enthalpy at 298.15 K (kcal/mol): -1565.925491667
Atomization free energy at 298.15 K (kcal/mol): -1440.4707548421