Molecule SMILES: c1c(n2c(n1)CC2)C#N
Rotational constants A, B, C (GHz): 3.52217, 1.40836, 1.01915
Dipole moment mu (Debye): 4.8031
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1085.436
Zero-point vibrational energy (Hartree): 0.104031
Internal energy at 0 K (Hartree): -395.749673
Internal energy at 298.15 K (Hartree): -395.742615
Enthalpy at 298.15 K (Hartree): -395.74167
Free energy at 298.15 K (Hartree): -395.781798
Heat capacity at 298.15 K (cal/mol K): 25.68
Atomization energy at 0 K (kcal/mol): -1516.120102337
Atomization energy at 298.15 K (kcal/mol): -1524.134647285
Atomization enthalpy at 298.15 K (kcal/mol): -1531.837947769
Atomization free energy at 298.15 K (kcal/mol): -1419.78303813