Molecule SMILES: C#CC12N=CN3CC1C23
Rotational constants A, B, C (GHz): 4.09735, 1.53484, 1.30091
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 951.721
Zero-point vibrational energy (Hartree): 0.113285
Internal energy at 0 K (Hartree): -379.57655
Internal energy at 298.15 K (Hartree): -379.569826
Enthalpy at 298.15 K (Hartree): -379.568881
Free energy at 298.15 K (Hartree): -379.607391
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1556.088033074
Atomization energy at 298.15 K (kcal/mol): -1565.201346281
Atomization enthalpy at 298.15 K (kcal/mol): -1573.49764277
Atomization free energy at 298.15 K (kcal/mol): -1452.567873344