Molecule SMILES: C1OC23CC(C4NC24)C13
Rotational constants A, B, C (GHz): 3.7943, 1.66906, 1.51329
Dipole moment mu (Debye): 2.491
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 908.9141
Zero-point vibrational energy (Hartree): 0.150664
Internal energy at 0 K (Hartree): -401.825079
Internal energy at 298.15 K (Hartree): -401.819017
Enthalpy at 298.15 K (Hartree): -401.818073
Free energy at 298.15 K (Hartree): -401.855025
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1723.6279160021
Atomization energy at 298.15 K (kcal/mol): -1735.822298399
Atomization enthalpy at 298.15 K (kcal/mol): -1745.898210412
Atomization free energy at 298.15 K (kcal/mol): -1599.541776306