Molecule SMILES: C1OC2C3C4CCC12C34
Rotational constants A, B, C (GHz): 3.27001, 1.84834, 1.49817
Dipole moment mu (Debye): 2.0328
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 922.3689
Zero-point vibrational energy (Hartree): 0.162481
Internal energy at 0 K (Hartree): -385.841846
Internal energy at 298.15 K (Hartree): -385.835401
Enthalpy at 298.15 K (Hartree): -385.834457
Free energy at 298.15 K (Hartree): -385.872283
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1882.753530749
Atomization energy at 298.15 K (kcal/mol): -1895.596757452
Atomization enthalpy at 298.15 K (kcal/mol): -1906.26566547
Atomization free energy at 298.15 K (kcal/mol): -1752.598124005