Molecule SMILES: C1C2OC3CCC2C13
Rotational constants A, B, C (GHz): 3.86739, 2.42881, 2.20706
Dipole moment mu (Debye): 1.5499
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 721.925
Zero-point vibrational energy (Hartree): 0.158033
Internal energy at 0 K (Hartree): -347.79769
Internal energy at 298.15 K (Hartree): -347.792124
Enthalpy at 298.15 K (Hartree): -347.79118
Free energy at 298.15 K (Hartree): -347.826963
Heat capacity at 298.15 K (cal/mol K): 24.072
Atomization energy at 0 K (kcal/mol): -1758.893294293
Atomization energy at 298.15 K (kcal/mol): -1771.398921154
Atomization enthalpy at 298.15 K (kcal/mol): -1781.475460676
Atomization free energy at 298.15 K (kcal/mol): -1637.134585478