Molecule SMILES: CC1(COC(=N1)C#N)C
Rotational constants A, B, C (GHz): 3.5896, 1.07298, 1.01149
Dipole moment mu (Debye): 5.0494
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1232.3363
Zero-point vibrational energy (Hartree): 0.135279
Internal energy at 0 K (Hartree): -418.039383
Internal energy at 298.15 K (Hartree): -418.030554
Enthalpy at 298.15 K (Hartree): -418.02961
Free energy at 298.15 K (Hartree): -418.073397
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1709.5014333941
Atomization energy at 298.15 K (kcal/mol): -1719.070318135
Atomization enthalpy at 298.15 K (kcal/mol): -1728.553234143
Atomization free energy at 298.15 K (kcal/mol): -1594.345374277