Molecule SMILES: OCC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.23005, 1.5761, 1.01615
Dipole moment mu (Debye): 4.7042
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1127.3219
Zero-point vibrational energy (Hartree): 0.125901
Internal energy at 0 K (Hartree): -434.078614
Internal energy at 298.15 K (Hartree): -434.070265
Enthalpy at 298.15 K (Hartree): -434.069321
Free energy at 298.15 K (Hartree): -434.111998
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1585.515067629
Atomization energy at 298.15 K (kcal/mol): -1594.4959764371
Atomization enthalpy at 298.15 K (kcal/mol): -1603.38589644
Atomization free energy at 298.15 K (kcal/mol): -1476.341051809