Molecule SMILES: CC1(C)N2CCC12C#N
Rotational constants A, B, C (GHz): 2.27059, 1.67438, 1.19385
Dipole moment mu (Debye): 4.5965
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1101.472
Zero-point vibrational energy (Hartree): 0.158835
Internal energy at 0 K (Hartree): -382.04873
Internal energy at 298.15 K (Hartree): -382.039904
Enthalpy at 298.15 K (Hartree): -382.03896
Free energy at 298.15 K (Hartree): -382.081665
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1851.699992866
Atomization energy at 298.15 K (kcal/mol): -1863.048493131
Atomization enthalpy at 298.15 K (kcal/mol): -1873.717401149
Atomization free energy at 298.15 K (kcal/mol): -1722.751913438