Molecule SMILES: NC1COC1=NCC#N
Rotational constants A, B, C (GHz): 3.5983, 0.85921, 0.75977
Dipole moment mu (Debye): 4.8755
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1469.6292
Zero-point vibrational energy (Hartree): 0.124675
Internal energy at 0 K (Hartree): -434.0583
Internal energy at 298.15 K (Hartree): -434.049329
Enthalpy at 298.15 K (Hartree): -434.048385
Free energy at 298.15 K (Hartree): -434.093882
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1572.767849803
Atomization energy at 298.15 K (kcal/mol): -1581.358448013
Atomization enthalpy at 298.15 K (kcal/mol): -1590.248368016
Atomization free energy at 298.15 K (kcal/mol): -1464.973098765