Molecule SMILES: OCC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 4.23429, 0.95125, 0.86454
Dipole moment mu (Debye): 2.7294
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1301.808
Zero-point vibrational energy (Hartree): 0.112723
Internal energy at 0 K (Hartree): -453.962737
Internal energy at 298.15 K (Hartree): -453.954181
Enthalpy at 298.15 K (Hartree): -453.953236
Free energy at 298.15 K (Hartree): -453.997101
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1525.0721457311
Atomization energy at 298.15 K (kcal/mol): -1533.0346074321
Atomization enthalpy at 298.15 K (kcal/mol): -1541.330903921
Atomization free energy at 298.15 K (kcal/mol): -1423.250652864