Molecule SMILES: C1OC11CC2CCCC12
Rotational constants A, B, C (GHz): 3.20619, 1.34805, 1.13523
Dipole moment mu (Debye): 1.8901
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1147.0092
Zero-point vibrational energy (Hartree): 0.184461
Internal energy at 0 K (Hartree): -387.074296
Internal energy at 298.15 K (Hartree): -387.06657
Enthalpy at 298.15 K (Hartree): -387.065625
Free energy at 298.15 K (Hartree): -387.106797
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -2028.2753778851
Atomization energy at 298.15 K (kcal/mol): -2042.091871047
Atomization enthalpy at 298.15 K (kcal/mol): -2053.946143566
Atomization free energy at 298.15 K (kcal/mol): -1886.044187945