Molecule SMILES: C(C#N)Oc1n[nH]nn1
Rotational constants A, B, C (GHz): 8.00473, 0.81429, 0.74253
Dipole moment mu (Debye): 4.0308
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1373.1527
Zero-point vibrational energy (Hartree): 0.079024
Internal energy at 0 K (Hartree): -464.960772
Internal energy at 298.15 K (Hartree): -464.953324
Enthalpy at 298.15 K (Hartree): -464.952379
Free energy at 298.15 K (Hartree): -464.9941
Heat capacity at 298.15 K (cal/mol K): 25.311
Atomization energy at 0 K (kcal/mol): -1214.702429277
Atomization energy at 298.15 K (kcal/mol): -1220.6932577
Atomization enthalpy at 298.15 K (kcal/mol): -1227.210566174
Atomization free energy at 298.15 K (kcal/mol): -1131.618982659