Molecule SMILES: C1OC11C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.71592, 1.30408, 1.1906
Dipole moment mu (Debye): 1.896
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0976
HOMO-LUMO gap (Hartree): 0.3499
Electronic spatial extent r2 (Bohr^2): 1075.3992
Zero-point vibrational energy (Hartree): 0.161501
Internal energy at 0 K (Hartree): -385.830344
Internal energy at 298.15 K (Hartree): -385.823592
Enthalpy at 298.15 K (Hartree): -385.822648
Free energy at 298.15 K (Hartree): -385.861231
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1875.5359222311
Atomization energy at 298.15 K (kcal/mol): -1888.186503671
Atomization enthalpy at 298.15 K (kcal/mol): -1898.855411689
Atomization free energy at 298.15 K (kcal/mol): -1745.662894537