Molecule SMILES: CN(CCO)C(=N)C#N
Rotational constants A, B, C (GHz): 2.82065, 1.12713, 0.92183
Dipole moment mu (Debye): 3.2245
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1286.678
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -435.26969
Internal energy at 298.15 K (Hartree): -435.259826
Enthalpy at 298.15 K (Hartree): -435.258882
Free energy at 298.15 K (Hartree): -435.30517
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1705.0743573991
Atomization energy at 298.15 K (kcal/mol): -1714.88169556
Atomization enthalpy at 298.15 K (kcal/mol): -1724.9576075731
Atomization free energy at 298.15 K (kcal/mol): -1583.844638671