Molecule SMILES: O=CC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 5.69549, 0.94128, 0.92688
Dipole moment mu (Debye): 1.9687
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1226.2158
Zero-point vibrational energy (Hartree): 0.112564
Internal energy at 0 K (Hartree): -416.75164
Internal energy at 298.15 K (Hartree): -416.743801
Enthalpy at 298.15 K (Hartree): -416.742857
Free energy at 298.15 K (Hartree): -416.784574
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1529.2827311211
Atomization energy at 298.15 K (kcal/mol): -1537.6957442841
Atomization enthalpy at 298.15 K (kcal/mol): -1545.992668282
Atomization free energy at 298.15 K (kcal/mol): -1426.8199240561