Molecule SMILES: OCC1=CCNC1C#N
Rotational constants A, B, C (GHz): 2.01106, 1.49538, 0.9217
Dipole moment mu (Debye): 3.8121
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1239.167
Zero-point vibrational energy (Hartree): 0.136529
Internal energy at 0 K (Hartree): -418.008391
Internal energy at 298.15 K (Hartree): -417.999517
Enthalpy at 298.15 K (Hartree): -417.998573
Free energy at 298.15 K (Hartree): -418.042668
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1690.0536744661
Atomization energy at 298.15 K (kcal/mol): -1699.5943213021
Atomization enthalpy at 298.15 K (kcal/mol): -1709.07723731
Atomization free energy at 298.15 K (kcal/mol): -1575.062650216