Molecule SMILES: c1c(c(no1)O)C#N
Rotational constants A, B, C (GHz): 3.79151, 1.9281, 1.27813
Dipole moment mu (Debye): 2.5662
Isotropic polarizability alpha (Bohr^3): 55.32
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 832.1509
Zero-point vibrational energy (Hartree): 0.061627
Internal energy at 0 K (Hartree): -413.464232
Internal energy at 298.15 K (Hartree): -413.458025
Enthalpy at 298.15 K (Hartree): -413.45708
Free energy at 298.15 K (Hartree): -413.49479
Heat capacity at 298.15 K (cal/mol K): 22.488
Atomization energy at 0 K (kcal/mol): -1116.789062462
Atomization energy at 298.15 K (kcal/mol): -1121.782151575
Atomization enthalpy at 298.15 K (kcal/mol): -1127.114095548
Atomization free energy at 298.15 K (kcal/mol): -1048.44831229