Molecule SMILES: OCC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 3.36546, 1.02417, 0.81688
Dipole moment mu (Debye): 4.4376
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1337.0075
Zero-point vibrational energy (Hartree): 0.125929
Internal energy at 0 K (Hartree): -434.081091
Internal energy at 298.15 K (Hartree): -434.072713
Enthalpy at 298.15 K (Hartree): -434.071769
Free energy at 298.15 K (Hartree): -434.114637
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1587.0694074221
Atomization energy at 298.15 K (kcal/mol): -1596.032118469
Atomization enthalpy at 298.15 K (kcal/mol): -1604.922038472
Atomization free energy at 298.15 K (kcal/mol): -1477.9970480601