Molecule SMILES: CC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.87602, 1.80169, 1.4233
Dipole moment mu (Debye): 3.1029
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 879.0
Zero-point vibrational energy (Hartree): 0.1332
Internal energy at 0 K (Hartree): -342.773603
Internal energy at 298.15 K (Hartree): -342.766863
Enthalpy at 298.15 K (Hartree): -342.765919
Free energy at 298.15 K (Hartree): -342.804686
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1583.245995085
Atomization energy at 298.15 K (kcal/mol): -1593.237193383
Atomization enthalpy at 298.15 K (kcal/mol): -1602.127740895
Atomization free energy at 298.15 K (kcal/mol): -1475.633849166