Molecule SMILES: CC12CCC1NC2C#N
Rotational constants A, B, C (GHz): 2.46734, 1.41937, 1.27808
Dipole moment mu (Debye): 4.7243
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1099.7624
Zero-point vibrational energy (Hartree): 0.159942
Internal energy at 0 K (Hartree): -382.050419
Internal energy at 298.15 K (Hartree): -382.04198
Enthalpy at 298.15 K (Hartree): -382.041036
Free energy at 298.15 K (Hartree): -382.083397
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1852.759855567
Atomization energy at 298.15 K (kcal/mol): -1864.3512018151
Atomization enthalpy at 298.15 K (kcal/mol): -1875.020109833
Atomization free energy at 298.15 K (kcal/mol): -1723.8387590261