Molecule SMILES: CC1N2C(CC12C)C#N
Rotational constants A, B, C (GHz): 2.64232, 1.28688, 1.03454
Dipole moment mu (Debye): 5.2953
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1218.2956
Zero-point vibrational energy (Hartree): 0.158708
Internal energy at 0 K (Hartree): -382.047193
Internal energy at 298.15 K (Hartree): -382.038272
Enthalpy at 298.15 K (Hartree): -382.037328
Free energy at 298.15 K (Hartree): -382.080552
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1850.735511533
Atomization energy at 298.15 K (kcal/mol): -1862.0243984431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.693306461
Atomization free energy at 298.15 K (kcal/mol): -1722.053495921