Molecule SMILES: CNCC#N
Rotational constants A, B, C (GHz): 27.0505, 2.37302, 2.25333
Dipole moment mu (Debye): 4.1469
Isotropic polarizability alpha (Bohr^3): 43.52
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 535.2152
Zero-point vibrational energy (Hartree): 0.091346
Internal energy at 0 K (Hartree): -227.324775
Internal energy at 298.15 K (Hartree): -227.318937
Enthalpy at 298.15 K (Hartree): -227.317993
Free energy at 298.15 K (Hartree): -227.353619
Heat capacity at 298.15 K (cal/mol K): 19.026
Atomization energy at 0 K (kcal/mol): -1013.489158391
Atomization energy at 298.15 K (kcal/mol): -1019.60172356
Atomization enthalpy at 298.15 K (kcal/mol): -1025.529173574
Atomization free energy at 298.15 K (kcal/mol): -945.224336808