Molecule SMILES: C1C2C3CC(C4NC34)N12
Rotational constants A, B, C (GHz): 3.24461, 1.84732, 1.77513
Dipole moment mu (Debye): 2.0675
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 865.9828
Zero-point vibrational energy (Hartree): 0.164545
Internal energy at 0 K (Hartree): -382.007478
Internal energy at 298.15 K (Hartree): -382.001558
Enthalpy at 298.15 K (Hartree): -382.000614
Free energy at 298.15 K (Hartree): -382.037254
Heat capacity at 298.15 K (cal/mol K): 26.704
Atomization energy at 0 K (kcal/mol): -1825.8139915981
Atomization energy at 298.15 K (kcal/mol): -1838.9860330171
Atomization enthalpy at 298.15 K (kcal/mol): -1849.654941035
Atomization free energy at 298.15 K (kcal/mol): -1694.8836112391