Molecule SMILES: CC1(N=CN2CC12)C#C
Rotational constants A, B, C (GHz): 2.92292, 1.45977, 1.3732
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1019.5867
Zero-point vibrational energy (Hartree): 0.135477
Internal energy at 0 K (Hartree): -380.814045
Internal energy at 298.15 K (Hartree): -380.805972
Enthalpy at 298.15 K (Hartree): -380.805028
Free energy at 298.15 K (Hartree): -380.846251
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1704.775663115
Atomization energy at 298.15 K (kcal/mol): -1714.819572169
Atomization enthalpy at 298.15 K (kcal/mol): -1724.302488177
Atomization free energy at 298.15 K (kcal/mol): -1588.741091398