Molecule SMILES: CC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 3.29466, 1.89709, 1.47165
Dipole moment mu (Debye): 4.3243
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 876.9353
Zero-point vibrational energy (Hartree): 0.117961
Internal energy at 0 K (Hartree): -362.647375
Internal energy at 298.15 K (Hartree): -362.639922
Enthalpy at 298.15 K (Hartree): -362.638977
Free energy at 298.15 K (Hartree): -362.67893
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1516.3077275281
Atomization energy at 298.15 K (kcal/mol): -1524.9629591651
Atomization enthalpy at 298.15 K (kcal/mol): -1533.259883163
Atomization free energy at 298.15 K (kcal/mol): -1415.72932999