Molecule SMILES: NC1=CN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 4.94768, 1.31385, 1.18807
Dipole moment mu (Debye): 2.8492
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1037.591
Zero-point vibrational energy (Hartree): 0.127203
Internal energy at 0 K (Hartree): -396.895376
Internal energy at 298.15 K (Hartree): -396.888497
Enthalpy at 298.15 K (Hartree): -396.887553
Free energy at 298.15 K (Hartree): -396.92635
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1607.20742625
Atomization energy at 298.15 K (kcal/mol): -1617.111400797
Atomization enthalpy at 298.15 K (kcal/mol): -1626.0013208
Atomization free energy at 298.15 K (kcal/mol): -1496.777137412