Molecule SMILES: OCC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.0675, 0.99517, 0.93388
Dipole moment mu (Debye): 1.6039
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1263.6656
Zero-point vibrational energy (Hartree): 0.137302
Internal energy at 0 K (Hartree): -418.011029
Internal energy at 298.15 K (Hartree): -418.002657
Enthalpy at 298.15 K (Hartree): -418.001713
Free energy at 298.15 K (Hartree): -418.044559
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1691.709043208
Atomization energy at 298.15 K (kcal/mol): -1701.564699562
Atomization enthalpy at 298.15 K (kcal/mol): -1711.04761557
Atomization free energy at 298.15 K (kcal/mol): -1576.249269735