Molecule SMILES: CC1C2OC(=N)C12C#N
Rotational constants A, B, C (GHz): 2.22559, 1.61664, 1.20821
Dipole moment mu (Debye): 4.809
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1056.8814
Zero-point vibrational energy (Hartree): 0.112182
Internal energy at 0 K (Hartree): -416.791942
Internal energy at 298.15 K (Hartree): -416.783887
Enthalpy at 298.15 K (Hartree): -416.782943
Free energy at 298.15 K (Hartree): -416.824636
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1554.572598839
Atomization energy at 298.15 K (kcal/mol): -1562.850070058
Atomization enthalpy at 298.15 K (kcal/mol): -1571.146994056
Atomization free energy at 298.15 K (kcal/mol): -1451.959189614