Molecule SMILES: C1C2C3C4OCC24CN13
Rotational constants A, B, C (GHz): 3.7818, 1.71658, 1.63232
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 880.7031
Zero-point vibrational energy (Hartree): 0.150966
Internal energy at 0 K (Hartree): -401.825771
Internal energy at 298.15 K (Hartree): -401.819812
Enthalpy at 298.15 K (Hartree): -401.818868
Free energy at 298.15 K (Hartree): -401.855685
Heat capacity at 298.15 K (cal/mol K): 25.978
Atomization energy at 0 K (kcal/mol): -1724.06215223
Atomization energy at 298.15 K (kcal/mol): -1736.3211680541
Atomization enthalpy at 298.15 K (kcal/mol): -1746.397080067
Atomization free energy at 298.15 K (kcal/mol): -1599.955932246