Molecule SMILES: CC(CCOC=N)C#N
Rotational constants A, B, C (GHz): 4.89487, 0.57155, 0.52521
Dipole moment mu (Debye): 5.5698
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2017.1393
Zero-point vibrational energy (Hartree): 0.157635
Internal energy at 0 K (Hartree): -419.220342
Internal energy at 298.15 K (Hartree): -419.209834
Enthalpy at 298.15 K (Hartree): -419.208889
Free energy at 298.15 K (Hartree): -419.258264
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1822.7122146111
Atomization energy at 298.15 K (kcal/mol): -1833.004617229
Atomization enthalpy at 298.15 K (kcal/mol): -1843.672897738
Atomization free energy at 298.15 K (kcal/mol): -1696.637498894