Molecule SMILES: C1CCOC(=NC1)C#N
Rotational constants A, B, C (GHz): 3.4016, 1.20782, 0.9394
Dipole moment mu (Debye): 5.9046
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1219.2324
Zero-point vibrational energy (Hartree): 0.137603
Internal energy at 0 K (Hartree): -418.025235
Internal energy at 298.15 K (Hartree): -418.017137
Enthalpy at 298.15 K (Hartree): -418.016193
Free energy at 298.15 K (Hartree): -418.058401
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1700.623436062
Atomization energy at 298.15 K (kcal/mol): -1710.651029882
Atomization enthalpy at 298.15 K (kcal/mol): -1720.13394589
Atomization free energy at 298.15 K (kcal/mol): -1584.935249313