Molecule SMILES: C1C2CN3C=CN=C3N12
Rotational constants A, B, C (GHz): 3.97547, 1.71216, 1.31229
Dipole moment mu (Debye): 4.7971
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 934.28
Zero-point vibrational energy (Hartree): 0.128809
Internal energy at 0 K (Hartree): -396.937041
Internal energy at 298.15 K (Hartree): -396.930781
Enthalpy at 298.15 K (Hartree): -396.929837
Free energy at 298.15 K (Hartree): -396.967597
Heat capacity at 298.15 K (cal/mol K): 25.255
Atomization energy at 0 K (kcal/mol): -1633.3525887351
Atomization energy at 298.15 K (kcal/mol): -1643.6449913531
Atomization enthalpy at 298.15 K (kcal/mol): -1652.534911356
Atomization free energy at 298.15 K (kcal/mol): -1522.6600011351