Molecule SMILES: OCC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.66528, 1.49939, 1.34095
Dipole moment mu (Debye): 2.0917
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 986.2364
Zero-point vibrational energy (Hartree): 0.148935
Internal energy at 0 K (Hartree): -401.853838
Internal energy at 298.15 K (Hartree): -401.8467
Enthalpy at 298.15 K (Hartree): -401.845756
Free energy at 298.15 K (Hartree): -401.885381
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1741.6744473331
Atomization energy at 298.15 K (kcal/mol): -1753.1936300461
Atomization enthalpy at 298.15 K (kcal/mol): -1763.269542059
Atomization free energy at 298.15 K (kcal/mol): -1618.59043951