Molecule SMILES: OC1C2CC1C(O2)C#N
Rotational constants A, B, C (GHz): 4.34046, 1.15651, 1.10582
Dipole moment mu (Debye): 4.749
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1093.5605
Zero-point vibrational energy (Hartree): 0.125303
Internal energy at 0 K (Hartree): -437.860876
Internal energy at 298.15 K (Hartree): -437.853449
Enthalpy at 298.15 K (Hartree): -437.852504
Free energy at 298.15 K (Hartree): -437.892686
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1609.7576228261
Atomization energy at 298.15 K (kcal/mol): -1619.3177224411
Atomization enthalpy at 298.15 K (kcal/mol): -1628.207014935
Atomization free energy at 298.15 K (kcal/mol): -1499.9560980061