Molecule SMILES: CC(C#N)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.2228, 1.28844, 0.96534
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1177.4921
Zero-point vibrational energy (Hartree): 0.126213
Internal energy at 0 K (Hartree): -396.989046
Internal energy at 298.15 K (Hartree): -396.980825
Enthalpy at 298.15 K (Hartree): -396.979881
Free energy at 298.15 K (Hartree): -397.022903
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1665.98619428
Atomization energy at 298.15 K (kcal/mol): -1675.048051749
Atomization enthalpy at 298.15 K (kcal/mol): -1683.937971752
Atomization free energy at 298.15 K (kcal/mol): -1557.365013889