Molecule SMILES: C1CN2C3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.41503, 3.15234, 2.1834
Dipole moment mu (Debye): 0.1759
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 674.0839
Zero-point vibrational energy (Hartree): 0.133404
Internal energy at 0 K (Hartree): -342.686617
Internal energy at 298.15 K (Hartree): -342.680864
Enthalpy at 298.15 K (Hartree): -342.67992
Free energy at 298.15 K (Hartree): -342.717025
Heat capacity at 298.15 K (cal/mol K): 23.214
Atomization energy at 0 K (kcal/mol): -1528.661497211
Atomization energy at 298.15 K (kcal/mol): -1539.272046892
Atomization enthalpy at 298.15 K (kcal/mol): -1548.162594404
Atomization free energy at 298.15 K (kcal/mol): -1420.625782717