Molecule SMILES: CC(=N)OCC(N)C#N
Rotational constants A, B, C (GHz): 3.89133, 0.76566, 0.67028
Dipole moment mu (Debye): 5.7199
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1640.8883
Zero-point vibrational energy (Hartree): 0.14652
Internal energy at 0 K (Hartree): -435.280233
Internal energy at 298.15 K (Hartree): -435.269991
Enthalpy at 298.15 K (Hartree): -435.269047
Free energy at 298.15 K (Hartree): -435.3167
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1711.6901847861
Atomization energy at 298.15 K (kcal/mol): -1721.260324545
Atomization enthalpy at 298.15 K (kcal/mol): -1731.336236558
Atomization free energy at 298.15 K (kcal/mol): -1591.079817441