Molecule SMILES: c1c[nH]c(c1CO)C#N
Rotational constants A, B, C (GHz): 2.19005, 1.51016, 0.91349
Dipole moment mu (Debye): 3.4086
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1199.6357
Zero-point vibrational energy (Hartree): 0.114153
Internal energy at 0 K (Hartree): -416.85487
Internal energy at 298.15 K (Hartree): -416.846533
Enthalpy at 298.15 K (Hartree): -416.845589
Free energy at 298.15 K (Hartree): -416.888656
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1594.060485191
Atomization energy at 298.15 K (kcal/mol): -1602.160998872
Atomization enthalpy at 298.15 K (kcal/mol): -1610.45792287
Atomization free energy at 298.15 K (kcal/mol): -1492.132315794