Molecule SMILES: Cc1c(nco1)C#N
Rotational constants A, B, C (GHz): 3.58854, 1.97689, 1.28489
Dipole moment mu (Debye): 4.989
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 866.2604
Zero-point vibrational energy (Hartree): 0.084885
Internal energy at 0 K (Hartree): -377.575424
Internal energy at 298.15 K (Hartree): -377.568604
Enthalpy at 298.15 K (Hartree): -377.567659
Free energy at 298.15 K (Hartree): -377.606718
Heat capacity at 298.15 K (cal/mol K): 24.014
Atomization energy at 0 K (kcal/mol): -1322.896276039
Atomization energy at 298.15 K (kcal/mol): -1329.282435132
Atomization enthalpy at 298.15 K (kcal/mol): -1335.800371115
Atomization free energy at 298.15 K (kcal/mol): -1241.902434391