Molecule SMILES: c1c(ocn1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.71301, 1.28098, 0.95241
Dipole moment mu (Debye): 3.2031
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.115
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1094.6097
Zero-point vibrational energy (Hartree): 0.066717
Internal energy at 0 K (Hartree): -451.588145
Internal energy at 298.15 K (Hartree): -451.581025
Enthalpy at 298.15 K (Hartree): -451.58008
Free energy at 298.15 K (Hartree): -451.620602
Heat capacity at 298.15 K (cal/mol K): 24.563
Atomization energy at 0 K (kcal/mol): -1290.697534231
Atomization energy at 298.15 K (kcal/mol): -1296.0068878801
Atomization enthalpy at 298.15 K (kcal/mol): -1301.931200349
Atomization free energy at 298.15 K (kcal/mol): -1214.421305245