Molecule SMILES: NC1(CC2CCC12)C#N
Rotational constants A, B, C (GHz): 3.20692, 1.27148, 1.16171
Dipole moment mu (Debye): 3.0399
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1128.9388
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -382.052959
Internal energy at 298.15 K (Hartree): -382.044595
Enthalpy at 298.15 K (Hartree): -382.043651
Free energy at 298.15 K (Hartree): -382.086003
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1854.353728427
Atomization energy at 298.15 K (kcal/mol): -1865.9921378501
Atomization enthalpy at 298.15 K (kcal/mol): -1876.661045868
Atomization free energy at 298.15 K (kcal/mol): -1725.47404748