Molecule SMILES: CCC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.31724, 1.48573, 1.18458
Dipole moment mu (Debye): 5.3051
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1120.2951
Zero-point vibrational energy (Hartree): 0.148765
Internal energy at 0 K (Hartree): -398.157293
Internal energy at 298.15 K (Hartree): -398.1485
Enthalpy at 298.15 K (Hartree): -398.147556
Free energy at 298.15 K (Hartree): -398.190891
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1771.220081089
Atomization energy at 298.15 K (kcal/mol): -1781.7001088981
Atomization enthalpy at 298.15 K (kcal/mol): -1791.776020911
Atomization free energy at 298.15 K (kcal/mol): -1649.0654140951