Molecule SMILES: CN1C2CCC12CC#N
Rotational constants A, B, C (GHz): 2.90148, 1.18746, 1.05994
Dipole moment mu (Debye): 4.172
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1211.5004
Zero-point vibrational energy (Hartree): 0.159161
Internal energy at 0 K (Hartree): -382.041502
Internal energy at 298.15 K (Hartree): -382.032705
Enthalpy at 298.15 K (Hartree): -382.031761
Free energy at 298.15 K (Hartree): -382.075414
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1847.164357814
Atomization energy at 298.15 K (kcal/mol): -1858.5310558401
Atomization enthalpy at 298.15 K (kcal/mol): -1869.199963858
Atomization free energy at 298.15 K (kcal/mol): -1718.8293546791