Molecule SMILES: Cn1cc(nc1C#N)N
Rotational constants A, B, C (GHz): 3.16104, 1.29916, 0.92715
Dipole moment mu (Debye): 5.7646
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1192.9552
Zero-point vibrational energy (Hartree): 0.114366
Internal energy at 0 K (Hartree): -413.040036
Internal energy at 298.15 K (Hartree): -413.031553
Enthalpy at 298.15 K (Hartree): -413.030609
Free energy at 298.15 K (Hartree): -413.073284
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1549.378706846
Atomization energy at 298.15 K (kcal/mol): -1557.386976704
Atomization enthalpy at 298.15 K (kcal/mol): -1565.683900702
Atomization free energy at 298.15 K (kcal/mol): -1446.752747441