Molecule SMILES: OCC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.31125, 1.53552, 1.20808
Dipole moment mu (Debye): 6.534
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1061.8448
Zero-point vibrational energy (Hartree): 0.125671
Internal energy at 0 K (Hartree): -434.08017
Internal energy at 298.15 K (Hartree): -434.071799
Enthalpy at 298.15 K (Hartree): -434.070855
Free energy at 298.15 K (Hartree): -434.113425
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1586.4914716331
Atomization energy at 298.15 K (kcal/mol): -1595.4585752431
Atomization enthalpy at 298.15 K (kcal/mol): -1604.348495246
Atomization free energy at 298.15 K (kcal/mol): -1477.2365071521