Molecule SMILES: C#Cc1ncnn1C=O
Rotational constants A, B, C (GHz): 2.36296, 1.74521, 1.00382
Dipole moment mu (Debye): 3.2136
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1064.5831
Zero-point vibrational energy (Hartree): 0.077824
Internal energy at 0 K (Hartree): -431.66614
Internal energy at 298.15 K (Hartree): -431.658781
Enthalpy at 298.15 K (Hartree): -431.657837
Free energy at 298.15 K (Hartree): -431.698338
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1327.369160191
Atomization energy at 298.15 K (kcal/mol): -1333.417091933
Atomization enthalpy at 298.15 K (kcal/mol): -1339.935027916
Atomization free energy at 298.15 K (kcal/mol): -1244.192842241