Molecule SMILES: CN1CC2(CN2)C1C#C
Rotational constants A, B, C (GHz): 1.96831, 1.69478, 1.01837
Dipole moment mu (Debye): 2.2303
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1208.8072
Zero-point vibrational energy (Hartree): 0.157631
Internal energy at 0 K (Hartree): -381.973439
Internal energy at 298.15 K (Hartree): -381.964365
Enthalpy at 298.15 K (Hartree): -381.963421
Free energy at 298.15 K (Hartree): -382.00719
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1804.454212747
Atomization energy at 298.15 K (kcal/mol): -1815.64709078
Atomization enthalpy at 298.15 K (kcal/mol): -1826.315998798
Atomization free energy at 298.15 K (kcal/mol): -1676.018180663