Molecule SMILES: O=C1N2C3CC4C(C23)N14
Rotational constants A, B, C (GHz): 2.92547, 2.15346, 1.9054
Dipole moment mu (Debye): 5.1553
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 784.1595
Zero-point vibrational energy (Hartree): 0.116077
Internal energy at 0 K (Hartree): -416.801705
Internal energy at 298.15 K (Hartree): -416.796009
Enthalpy at 298.15 K (Hartree): -416.795065
Free energy at 298.15 K (Hartree): -416.831658
Heat capacity at 298.15 K (cal/mol K): 23.755
Atomization energy at 0 K (kcal/mol): -1560.6989692061
Atomization energy at 298.15 K (kcal/mol): -1570.456734156
Atomization enthalpy at 298.15 K (kcal/mol): -1578.753658154
Atomization free energy at 298.15 K (kcal/mol): -1456.365557812