Molecule SMILES: C#CC12CN1CCC2
Rotational constants A, B, C (GHz): 4.33277, 1.66702, 1.45363
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 905.3857
Zero-point vibrational energy (Hartree): 0.143142
Internal energy at 0 K (Hartree): -326.678036
Internal energy at 298.15 K (Hartree): -326.67091
Enthalpy at 298.15 K (Hartree): -326.669965
Free energy at 298.15 K (Hartree): -326.708998
Heat capacity at 298.15 K (cal/mol K): 28.302
Atomization energy at 0 K (kcal/mol): -1671.8810138261
Atomization energy at 298.15 K (kcal/mol): -1682.519173903
Atomization enthalpy at 298.15 K (kcal/mol): -1692.002089911
Atomization free energy at 298.15 K (kcal/mol): -1557.8155653511