Molecule SMILES: CC1(C#C)C2C=CCN12
Rotational constants A, B, C (GHz): 3.78906, 1.23161, 1.19953
Dipole moment mu (Debye): 1.9209
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1104.9146
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -364.75641
Internal energy at 298.15 K (Hartree): -364.748183
Enthalpy at 298.15 K (Hartree): -364.747238
Free energy at 298.15 K (Hartree): -364.788652
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1817.2133532441
Atomization energy at 298.15 K (kcal/mol): -1828.0498061651
Atomization enthalpy at 298.15 K (kcal/mol): -1838.125090669
Atomization free energy at 298.15 K (kcal/mol): -1694.8239978841