Molecule SMILES: C1OC23C4C5C2C(C13)N45
Rotational constants A, B, C (GHz): 4.0989, 1.88298, 1.68691
Dipole moment mu (Debye): 1.2727
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 814.9634
Zero-point vibrational energy (Hartree): 0.126311
Internal energy at 0 K (Hartree): -400.594974
Internal energy at 298.15 K (Hartree): -400.589337
Enthalpy at 298.15 K (Hartree): -400.588393
Free energy at 298.15 K (Hartree): -400.624589
Heat capacity at 298.15 K (cal/mol K): 24.516
Atomization energy at 0 K (kcal/mol): -1579.577577471
Atomization energy at 298.15 K (kcal/mol): -1590.2615457051
Atomization enthalpy at 298.15 K (kcal/mol): -1599.151465708
Atomization free energy at 298.15 K (kcal/mol): -1468.6546940681