Molecule SMILES: Cc1c(c(no1)O)C#N
Rotational constants A, B, C (GHz): 2.02976, 1.90949, 0.98996
Dipole moment mu (Debye): 2.7857
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1096.5167
Zero-point vibrational energy (Hartree): 0.089075
Internal energy at 0 K (Hartree): -452.767429
Internal energy at 298.15 K (Hartree): -452.759404
Enthalpy at 298.15 K (Hartree): -452.75846
Free energy at 298.15 K (Hartree): -452.800452
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1402.8572378731
Atomization energy at 298.15 K (kcal/mol): -1409.3758013651
Atomization enthalpy at 298.15 K (kcal/mol): -1416.4867333531
Atomization free energy at 298.15 K (kcal/mol): -1313.565217209