Molecule SMILES: N=C1OCC=C1C#N
Rotational constants A, B, C (GHz): 3.89365, 1.85144, 1.26475
Dipole moment mu (Debye): 5.8223
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 874.1134
Zero-point vibrational energy (Hartree): 0.085346
Internal energy at 0 K (Hartree): -377.555466
Internal energy at 298.15 K (Hartree): -377.54894
Enthalpy at 298.15 K (Hartree): -377.547995
Free energy at 298.15 K (Hartree): -377.586356
Heat capacity at 298.15 K (cal/mol K): 23.71
Atomization energy at 0 K (kcal/mol): -1310.3724514171
Atomization energy at 298.15 K (kcal/mol): -1316.943098156
Atomization enthalpy at 298.15 K (kcal/mol): -1323.461034139
Atomization free energy at 298.15 K (kcal/mol): -1229.125096133