Molecule SMILES: OCC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 2.6956, 1.22571, 0.96675
Dipole moment mu (Debye): 2.2247
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1211.2042
Zero-point vibrational energy (Hartree): 0.125937
Internal energy at 0 K (Hartree): -434.084091
Internal energy at 298.15 K (Hartree): -434.075662
Enthalpy at 298.15 K (Hartree): -434.074718
Free energy at 298.15 K (Hartree): -434.117869
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1588.951934422
Atomization energy at 298.15 K (kcal/mol): -1597.8826425101
Atomization enthalpy at 298.15 K (kcal/mol): -1606.772562513
Atomization free energy at 298.15 K (kcal/mol): -1480.025157148