Molecule SMILES: N=C1OCC=CC1C#N
Rotational constants A, B, C (GHz): 2.11242, 1.77829, 1.27562
Dipole moment mu (Debye): 4.7951
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1016.3615
Zero-point vibrational energy (Hartree): 0.113845
Internal energy at 0 K (Hartree): -416.827546
Internal energy at 298.15 K (Hartree): -416.819623
Enthalpy at 298.15 K (Hartree): -416.818678
Free energy at 298.15 K (Hartree): -416.861074
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1576.914429275
Atomization energy at 298.15 K (kcal/mol): -1585.274731682
Atomization enthalpy at 298.15 K (kcal/mol): -1593.571028171
Atomization free energy at 298.15 K (kcal/mol): -1474.824362556