Molecule SMILES: OCCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.97571, 0.95044, 0.92022
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1295.2009
Zero-point vibrational energy (Hartree): 0.146959
Internal energy at 0 K (Hartree): -401.812418
Internal energy at 298.15 K (Hartree): -401.804419
Enthalpy at 298.15 K (Hartree): -401.803475
Free energy at 298.15 K (Hartree): -401.845556
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1715.683024553
Atomization energy at 298.15 K (kcal/mol): -1726.6619220171
Atomization enthalpy at 298.15 K (kcal/mol): -1736.73783403
Atomization free energy at 298.15 K (kcal/mol): -1593.5998935851