Molecule SMILES: CC1(COC(=N)C1)C#N
Rotational constants A, B, C (GHz): 2.61154, 1.32327, 1.18663
Dipole moment mu (Debye): 4.5908
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1117.4883
Zero-point vibrational energy (Hartree): 0.136574
Internal energy at 0 K (Hartree): -418.046025
Internal energy at 298.15 K (Hartree): -418.037596
Enthalpy at 298.15 K (Hartree): -418.036652
Free energy at 298.15 K (Hartree): -418.079164
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1713.669348172
Atomization energy at 298.15 K (kcal/mol): -1723.489236513
Atomization enthalpy at 298.15 K (kcal/mol): -1732.972152521
Atomization free energy at 298.15 K (kcal/mol): -1597.96421868