Molecule SMILES: Cc1c(n[nH]c1N)C#N
Rotational constants A, B, C (GHz): 3.28217, 1.29649, 0.93651
Dipole moment mu (Debye): 7.3179
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1174.6052
Zero-point vibrational energy (Hartree): 0.114115
Internal energy at 0 K (Hartree): -413.02875
Internal energy at 298.15 K (Hartree): -413.019995
Enthalpy at 298.15 K (Hartree): -413.019051
Free energy at 298.15 K (Hartree): -413.062447
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1542.296640272
Atomization energy at 298.15 K (kcal/mol): -1550.134227682
Atomization enthalpy at 298.15 K (kcal/mol): -1558.43115168
Atomization free energy at 298.15 K (kcal/mol): -1439.9524324081