Molecule SMILES: Cc1c(c[nH]c1C#N)N
Rotational constants A, B, C (GHz): 3.23089, 1.27861, 0.92243
Dipole moment mu (Debye): 5.08
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1203.5521
Zero-point vibrational energy (Hartree): 0.125544
Internal energy at 0 K (Hartree): -396.987301
Internal energy at 298.15 K (Hartree): -396.978354
Enthalpy at 298.15 K (Hartree): -396.977409
Free energy at 298.15 K (Hartree): -397.020781
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1664.891191075
Atomization energy at 298.15 K (kcal/mol): -1673.4974770101
Atomization enthalpy at 298.15 K (kcal/mol): -1682.386769504
Atomization free energy at 298.15 K (kcal/mol): -1556.033439791