Molecule SMILES: CC12OC(C=C1)C2C#N
Rotational constants A, B, C (GHz): 2.59842, 1.63278, 1.37437
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 984.8202
Zero-point vibrational energy (Hartree): 0.123861
Internal energy at 0 K (Hartree): -400.718906
Internal energy at 298.15 K (Hartree): -400.711286
Enthalpy at 298.15 K (Hartree): -400.710342
Free energy at 298.15 K (Hartree): -400.750807
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1657.3460228591
Atomization energy at 298.15 K (kcal/mol): -1666.785640746
Atomization enthalpy at 298.15 K (kcal/mol): -1675.675560749
Atomization free energy at 298.15 K (kcal/mol): -1547.85762503