Molecule SMILES: OCC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.60265, 1.57489, 1.42764
Dipole moment mu (Debye): 2.7243
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 952.16
Zero-point vibrational energy (Hartree): 0.149471
Internal energy at 0 K (Hartree): -401.85397
Internal energy at 298.15 K (Hartree): -401.847145
Enthalpy at 298.15 K (Hartree): -401.8462
Free energy at 298.15 K (Hartree): -401.885062
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1741.7572785211
Atomization energy at 298.15 K (kcal/mol): -1753.4728715511
Atomization enthalpy at 298.15 K (kcal/mol): -1763.548156055
Atomization free energy at 298.15 K (kcal/mol): -1618.390264139