Molecule SMILES: OCC1N=CNC1C#N
Rotational constants A, B, C (GHz): 2.25507, 1.51844, 1.01624
Dipole moment mu (Debye): 3.8868
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1137.8427
Zero-point vibrational energy (Hartree): 0.126129
Internal energy at 0 K (Hartree): -434.079039
Internal energy at 298.15 K (Hartree): -434.070756
Enthalpy at 298.15 K (Hartree): -434.069812
Free energy at 298.15 K (Hartree): -434.112477
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1585.781758954
Atomization energy at 298.15 K (kcal/mol): -1594.8040833561
Atomization enthalpy at 298.15 K (kcal/mol): -1603.694003359
Atomization free energy at 298.15 K (kcal/mol): -1476.6416286201