Molecule SMILES: c1c2n(c(n1)C#N)CC2
Rotational constants A, B, C (GHz): 3.45646, 1.4412, 1.03045
Dipole moment mu (Debye): 6.5939
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1077.1551
Zero-point vibrational energy (Hartree): 0.104048
Internal energy at 0 K (Hartree): -395.74525
Internal energy at 298.15 K (Hartree): -395.738288
Enthalpy at 298.15 K (Hartree): -395.737344
Free energy at 298.15 K (Hartree): -395.777031
Heat capacity at 298.15 K (cal/mol K): 25.649
Atomization energy at 0 K (kcal/mol): -1513.34463003
Atomization energy at 298.15 K (kcal/mol): -1521.4194158421
Atomization enthalpy at 298.15 K (kcal/mol): -1529.123343835
Atomization free energy at 298.15 K (kcal/mol): -1416.791702727