Molecule SMILES: CCc1[nH]c(cn1)C#N
Rotational constants A, B, C (GHz): 5.69943, 0.8715, 0.78206
Dipole moment mu (Debye): 4.3175
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1424.7178
Zero-point vibrational energy (Hartree): 0.12621
Internal energy at 0 K (Hartree): -396.997724
Internal energy at 298.15 K (Hartree): -396.989303
Enthalpy at 298.15 K (Hartree): -396.988359
Free energy at 298.15 K (Hartree): -397.032933
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1671.431717382
Atomization energy at 298.15 K (kcal/mol): -1680.3680730511
Atomization enthalpy at 298.15 K (kcal/mol): -1689.257993054
Atomization free energy at 298.15 K (kcal/mol): -1563.6589291591