Molecule SMILES: C1C2C3C4OCC(C34)N12
Rotational constants A, B, C (GHz): 2.82065, 2.15663, 1.82893
Dipole moment mu (Debye): 1.2713
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 833.95
Zero-point vibrational energy (Hartree): 0.151679
Internal energy at 0 K (Hartree): -401.898689
Internal energy at 298.15 K (Hartree): -401.892726
Enthalpy at 298.15 K (Hartree): -401.891782
Free energy at 298.15 K (Hartree): -401.928614
Heat capacity at 298.15 K (cal/mol K): 25.993
Atomization energy at 0 K (kcal/mol): -1769.8188534921
Atomization energy at 298.15 K (kcal/mol): -1782.07535928
Atomization enthalpy at 298.15 K (kcal/mol): -1792.151271293
Atomization free energy at 298.15 K (kcal/mol): -1645.719536107