Molecule SMILES: C1OC11C2CCC1CC2
Rotational constants A, B, C (GHz): 2.52033, 1.74125, 1.5584
Dipole moment mu (Debye): 1.7278
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 992.5778
Zero-point vibrational energy (Hartree): 0.186026
Internal energy at 0 K (Hartree): -387.092873
Internal energy at 298.15 K (Hartree): -387.085566
Enthalpy at 298.15 K (Hartree): -387.084622
Free energy at 298.15 K (Hartree): -387.124305
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -2039.932612578
Atomization energy at 298.15 K (kcal/mol): -2054.0120320111
Atomization enthalpy at 298.15 K (kcal/mol): -2065.866932039
Atomization free energy at 298.15 K (kcal/mol): -1897.030615517