Molecule SMILES: c1c[nH]c(c1C#N)N
Rotational constants A, B, C (GHz): 3.65392, 1.93197, 1.26723
Dipole moment mu (Debye): 6.0434
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 880.7442
Zero-point vibrational energy (Hartree): 0.098282
Internal energy at 0 K (Hartree): -357.699323
Internal energy at 298.15 K (Hartree): -357.692259
Enthalpy at 298.15 K (Hartree): -357.691315
Free energy at 298.15 K (Hartree): -357.730461
Heat capacity at 298.15 K (cal/mol K): 26.371
Atomization energy at 0 K (kcal/mol): -1388.373075135
Atomization energy at 298.15 K (kcal/mol): -1395.494674776
Atomization enthalpy at 298.15 K (kcal/mol): -1402.606234273
Atomization free energy at 298.15 K (kcal/mol): -1300.54377795