Molecule SMILES: N=C1OCCC1C#N
Rotational constants A, B, C (GHz): 2.92806, 2.07341, 1.48084
Dipole moment mu (Debye): 4.7291
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 848.7388
Zero-point vibrational energy (Hartree): 0.10924
Internal energy at 0 K (Hartree): -378.753255
Internal energy at 298.15 K (Hartree): -378.746297
Enthalpy at 298.15 K (Hartree): -378.745353
Free energy at 298.15 K (Hartree): -378.784854
Heat capacity at 298.15 K (cal/mol K): 25.187
Atomization energy at 0 K (kcal/mol): -1434.1442091041
Atomization energy at 298.15 K (kcal/mol): -1442.220877443
Atomization enthalpy at 298.15 K (kcal/mol): -1449.925432945
Atomization free energy at 298.15 K (kcal/mol): -1339.970795929