Molecule SMILES: OCC1N=COC1C#N
Rotational constants A, B, C (GHz): 2.22579, 1.56763, 1.00814
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1120.8287
Zero-point vibrational energy (Hartree): 0.113536
Internal energy at 0 K (Hartree): -453.955504
Internal energy at 298.15 K (Hartree): -453.947374
Enthalpy at 298.15 K (Hartree): -453.94643
Free energy at 298.15 K (Hartree): -453.989091
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1520.5333731341
Atomization energy at 298.15 K (kcal/mol): -1528.7631536691
Atomization enthalpy at 298.15 K (kcal/mol): -1537.0600776671
Atomization free energy at 298.15 K (kcal/mol): -1418.224305774