Molecule SMILES: CC12CCC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.06032, 1.22849, 1.04476
Dipole moment mu (Debye): 4.9915
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1198.8984
Zero-point vibrational energy (Hartree): 0.159929
Internal energy at 0 K (Hartree): -382.053098
Internal energy at 298.15 K (Hartree): -382.044676
Enthalpy at 298.15 K (Hartree): -382.043732
Free energy at 298.15 K (Hartree): -382.086233
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1854.440952178
Atomization energy at 298.15 K (kcal/mol): -1866.0429660791
Atomization enthalpy at 298.15 K (kcal/mol): -1876.711874097
Atomization free energy at 298.15 K (kcal/mol): -1725.6183745501