Molecule SMILES: c1c[nH]nc1CCC#N
Rotational constants A, B, C (GHz): 7.02723, 0.73671, 0.67228
Dipole moment mu (Debye): 6.2572
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1561.2196
Zero-point vibrational energy (Hartree): 0.126564
Internal energy at 0 K (Hartree): -396.972037
Internal energy at 298.15 K (Hartree): -396.96382
Enthalpy at 298.15 K (Hartree): -396.962876
Free energy at 298.15 K (Hartree): -397.006468
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1655.312893699
Atomization energy at 298.15 K (kcal/mol): -1664.377261204
Atomization enthalpy at 298.15 K (kcal/mol): -1673.267181207
Atomization free energy at 298.15 K (kcal/mol): -1547.051903474