Molecule SMILES: CC12CC1(N=CO2)C#N
Rotational constants A, B, C (GHz): 2.67201, 1.68105, 1.27673
Dipole moment mu (Debye): 4.5451
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 984.7791
Zero-point vibrational energy (Hartree): 0.112756
Internal energy at 0 K (Hartree): -416.821448
Internal energy at 298.15 K (Hartree): -416.813772
Enthalpy at 298.15 K (Hartree): -416.812828
Free energy at 298.15 K (Hartree): -416.853516
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1573.087879393
Atomization energy at 298.15 K (kcal/mol): -1581.603176523
Atomization enthalpy at 298.15 K (kcal/mol): -1589.9001005211
Atomization free energy at 298.15 K (kcal/mol): -1470.081649534