Molecule SMILES: O=CC12CC1C(O2)C#N
Rotational constants A, B, C (GHz): 2.7512, 1.34213, 1.04959
Dipole moment mu (Debye): 5.8331
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1109.257
Zero-point vibrational energy (Hartree): 0.099433
Internal energy at 0 K (Hartree): -436.651349
Internal energy at 298.15 K (Hartree): -436.643551
Enthalpy at 298.15 K (Hartree): -436.642607
Free energy at 298.15 K (Hartree): -436.684211
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1478.6201644971
Atomization energy at 298.15 K (kcal/mol): -1486.170352785
Atomization enthalpy at 298.15 K (kcal/mol): -1493.874280778
Atomization free energy at 298.15 K (kcal/mol): -1382.8497409171