Molecule SMILES: CCNC(CCO)C#N
Rotational constants A, B, C (GHz): 1.58468, 1.24857, 0.73386
Dipole moment mu (Debye): 5.6225
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1566.8574
Zero-point vibrational energy (Hartree): 0.181335
Internal energy at 0 K (Hartree): -420.408056
Internal energy at 298.15 K (Hartree): -420.39728
Enthalpy at 298.15 K (Hartree): -420.396336
Free energy at 298.15 K (Hartree): -420.444747
Heat capacity at 298.15 K (cal/mol K): 37.84
Atomization energy at 0 K (kcal/mol): -1940.161819123
Atomization energy at 298.15 K (kcal/mol): -1952.0631548171
Atomization enthalpy at 298.15 K (kcal/mol): -1963.918054845
Atomization free energy at 298.15 K (kcal/mol): -1799.943678055