Molecule SMILES: CC12C(OC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.34419, 1.55833, 1.29399
Dipole moment mu (Debye): 6.2999
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1016.8226
Zero-point vibrational energy (Hartree): 0.099847
Internal energy at 0 K (Hartree): -436.692831
Internal energy at 298.15 K (Hartree): -436.684829
Enthalpy at 298.15 K (Hartree): -436.683885
Free energy at 298.15 K (Hartree): -436.725634
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1504.6504928351
Atomization energy at 298.15 K (kcal/mol): -1512.072669287
Atomization enthalpy at 298.15 K (kcal/mol): -1519.77659728
Atomization free energy at 298.15 K (kcal/mol): -1408.843046224