Molecule SMILES: c1c(nco1)C#N
Rotational constants A, B, C (GHz): 9.73534, 2.0068, 1.66383
Dipole moment mu (Debye): 4.6457
Isotropic polarizability alpha (Bohr^3): 50.44
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 654.9897
Zero-point vibrational energy (Hartree): 0.057283
Internal energy at 0 K (Hartree): -338.273553
Internal energy at 298.15 K (Hartree): -338.268409
Enthalpy at 298.15 K (Hartree): -338.267465
Free energy at 298.15 K (Hartree): -338.302609
Heat capacity at 298.15 K (cal/mol K): 18.024
Atomization energy at 0 K (kcal/mol): -1037.660177562
Atomization energy at 298.15 K (kcal/mol): -1042.431755998
Atomization enthalpy at 298.15 K (kcal/mol): -1047.171958984
Atomization free energy at 298.15 K (kcal/mol): -977.760050949