Molecule SMILES: C1C2CC3=CON=C3N12
Rotational constants A, B, C (GHz): 3.95334, 1.64054, 1.26754
Dipole moment mu (Debye): 4.6191
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 940.6436
Zero-point vibrational energy (Hartree): 0.115814
Internal energy at 0 K (Hartree): -416.768693
Internal energy at 298.15 K (Hartree): -416.762587
Enthalpy at 298.15 K (Hartree): -416.761643
Free energy at 298.15 K (Hartree): -416.799069
Heat capacity at 298.15 K (cal/mol K): 24.78
Atomization energy at 0 K (kcal/mol): -1539.9836420981
Atomization energy at 298.15 K (kcal/mol): -1549.4841283581
Atomization enthalpy at 298.15 K (kcal/mol): -1557.781052356
Atomization free energy at 298.15 K (kcal/mol): -1435.915667011