Molecule SMILES: C1OCC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.21247, 1.99995, 1.65758
Dipole moment mu (Debye): 2.4766
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 858.5653
Zero-point vibrational energy (Hartree): 0.151349
Internal energy at 0 K (Hartree): -401.883336
Internal energy at 298.15 K (Hartree): -401.877263
Enthalpy at 298.15 K (Hartree): -401.876319
Free energy at 298.15 K (Hartree): -401.913433
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1760.1847078151
Atomization energy at 298.15 K (kcal/mol): -1772.3721876131
Atomization enthalpy at 298.15 K (kcal/mol): -1782.448099626
Atomization free energy at 298.15 K (kcal/mol): -1636.193321978