Molecule SMILES: c1c(ocn1)CC#N
Rotational constants A, B, C (GHz): 5.94254, 1.31522, 1.20041
Dipole moment mu (Debye): 3.1356
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 947.5007
Zero-point vibrational energy (Hartree): 0.085555
Internal energy at 0 K (Hartree): -377.562846
Internal energy at 298.15 K (Hartree): -377.556254
Enthalpy at 298.15 K (Hartree): -377.55531
Free energy at 298.15 K (Hartree): -377.594577
Heat capacity at 298.15 K (cal/mol K): 22.991
Atomization energy at 0 K (kcal/mol): -1315.003467837
Atomization energy at 298.15 K (kcal/mol): -1321.5326989821
Atomization enthalpy at 298.15 K (kcal/mol): -1328.051262474
Atomization free energy at 298.15 K (kcal/mol): -1234.283847622