Molecule SMILES: OCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.92813, 1.80456, 1.69221
Dipole moment mu (Debye): 2.138
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 792.2545
Zero-point vibrational energy (Hartree): 0.118835
Internal energy at 0 K (Hartree): -362.527552
Internal energy at 298.15 K (Hartree): -362.521014
Enthalpy at 298.15 K (Hartree): -362.52007
Free energy at 298.15 K (Hartree): -362.558417
Heat capacity at 298.15 K (cal/mol K): 25.2
Atomization energy at 0 K (kcal/mol): -1441.1177166211
Atomization energy at 298.15 K (kcal/mol): -1450.3471189931
Atomization enthalpy at 298.15 K (kcal/mol): -1458.6446705
Atomization free energy at 298.15 K (kcal/mol): -1340.106337873