Molecule SMILES: NC1=NC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.81606, 1.35125, 1.10726
Dipole moment mu (Debye): 5.187
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1106.9741
Zero-point vibrational energy (Hartree): 0.126664
Internal energy at 0 K (Hartree): -434.103589
Internal energy at 298.15 K (Hartree): -434.095526
Enthalpy at 298.15 K (Hartree): -434.094582
Free energy at 298.15 K (Hartree): -434.136396
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1601.187104904
Atomization energy at 298.15 K (kcal/mol): -1610.347481286
Atomization enthalpy at 298.15 K (kcal/mol): -1619.237401289
Atomization free energy at 298.15 K (kcal/mol): -1491.651016391