Molecule SMILES: CC(C#N)C1COC1=N
Rotational constants A, B, C (GHz): 2.50555, 1.33442, 0.91178
Dipole moment mu (Debye): 5.474
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1238.3836
Zero-point vibrational energy (Hartree): 0.135766
Internal energy at 0 K (Hartree): -418.01907
Internal energy at 298.15 K (Hartree): -418.010193
Enthalpy at 298.15 K (Hartree): -418.009248
Free energy at 298.15 K (Hartree): -418.053309
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1696.754843077
Atomization energy at 298.15 K (kcal/mol): -1706.2936073861
Atomization enthalpy at 298.15 K (kcal/mol): -1715.775895885
Atomization free energy at 298.15 K (kcal/mol): -1581.739973485