Molecule SMILES: c1c(c(no1)O)CC#N
Rotational constants A, B, C (GHz): 3.40396, 1.15067, 0.86451
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1209.8923
Zero-point vibrational energy (Hartree): 0.089718
Internal energy at 0 K (Hartree): -452.752217
Internal energy at 298.15 K (Hartree): -452.744502
Enthalpy at 298.15 K (Hartree): -452.743558
Free energy at 298.15 K (Hartree): -452.785602
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1393.311570965
Atomization energy at 298.15 K (kcal/mol): -1400.024662247
Atomization enthalpy at 298.15 K (kcal/mol): -1407.135594235
Atomization free energy at 298.15 K (kcal/mol): -1304.246708559