Molecule SMILES: OCC1(CN1C=N)C#N
Rotational constants A, B, C (GHz): 2.31986, 1.30815, 1.08056
Dipole moment mu (Debye): 3.1043
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1166.9368
Zero-point vibrational energy (Hartree): 0.123485
Internal energy at 0 K (Hartree): -434.03938
Internal energy at 298.15 K (Hartree): -434.030278
Enthalpy at 298.15 K (Hartree): -434.029334
Free energy at 298.15 K (Hartree): -434.073821
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1560.895379523
Atomization energy at 298.15 K (kcal/mol): -1569.4037740541
Atomization enthalpy at 298.15 K (kcal/mol): -1578.293694057
Atomization free energy at 298.15 K (kcal/mol): -1452.384640716