Molecule SMILES: OCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.19808, 1.67935, 1.59662
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 821.9582
Zero-point vibrational energy (Hartree): 0.11861
Internal energy at 0 K (Hartree): -362.52301
Internal energy at 298.15 K (Hartree): -362.51634
Enthalpy at 298.15 K (Hartree): -362.515396
Free energy at 298.15 K (Hartree): -362.55403
Heat capacity at 298.15 K (cal/mol K): 25.363
Atomization energy at 0 K (kcal/mol): -1438.2675707431
Atomization energy at 298.15 K (kcal/mol): -1447.414141927
Atomization enthalpy at 298.15 K (kcal/mol): -1455.711693434
Atomization free energy at 298.15 K (kcal/mol): -1337.3534558901