Molecule SMILES: C1C2OCCCC3C2N13
Rotational constants A, B, C (GHz): 2.53813, 1.94408, 1.39541
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 980.9731
Zero-point vibrational energy (Hartree): 0.174859
Internal energy at 0 K (Hartree): -403.100777
Internal energy at 298.15 K (Hartree): -403.093866
Enthalpy at 298.15 K (Hartree): -403.092921
Free energy at 298.15 K (Hartree): -403.131671
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1896.2882723701
Atomization energy at 298.15 K (kcal/mol): -1909.727005114
Atomization enthalpy at 298.15 K (kcal/mol): -1920.988281628
Atomization free energy at 298.15 K (kcal/mol): -1759.426049434