Molecule SMILES: CC1COC1=NCC#N
Rotational constants A, B, C (GHz): 3.44877, 0.88439, 0.78736
Dipole moment mu (Debye): 5.9076
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1463.4373
Zero-point vibrational energy (Hartree): 0.135459
Internal energy at 0 K (Hartree): -418.01563
Internal energy at 298.15 K (Hartree): -418.006527
Enthalpy at 298.15 K (Hartree): -418.005583
Free energy at 298.15 K (Hartree): -418.051634
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1694.596212117
Atomization energy at 298.15 K (kcal/mol): -1703.993159392
Atomization enthalpy at 298.15 K (kcal/mol): -1713.4760754
Atomization free energy at 298.15 K (kcal/mol): -1580.68889591