Molecule SMILES: C#CC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.50861, 1.75952, 1.51448
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 852.3842
Zero-point vibrational energy (Hartree): 0.118944
Internal energy at 0 K (Hartree): -325.467053
Internal energy at 298.15 K (Hartree): -325.460294
Enthalpy at 298.15 K (Hartree): -325.45935
Free energy at 298.15 K (Hartree): -325.497632
Heat capacity at 298.15 K (cal/mol K): 26.813
Atomization energy at 0 K (kcal/mol): -1539.8299023931
Atomization energy at 298.15 K (kcal/mol): -1548.921252785
Atomization enthalpy at 298.15 K (kcal/mol): -1557.218804292
Atomization free energy at 298.15 K (kcal/mol): -1438.8950797431