Molecule SMILES: Cc1c(onc1C#N)C
Rotational constants A, B, C (GHz): 3.30193, 1.28243, 0.9344
Dipole moment mu (Debye): 5.6634
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1192.4536
Zero-point vibrational energy (Hartree): 0.111637
Internal energy at 0 K (Hartree): -416.831308
Internal energy at 298.15 K (Hartree): -416.822461
Enthalpy at 298.15 K (Hartree): -416.821516
Free energy at 298.15 K (Hartree): -416.866023
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1579.275118133
Atomization energy at 298.15 K (kcal/mol): -1587.055602224
Atomization enthalpy at 298.15 K (kcal/mol): -1595.351898713
Atomization free energy at 298.15 K (kcal/mol): -1477.929904597