Molecule SMILES: CC12C3CC1(CN23)C#C
Rotational constants A, B, C (GHz): 2.70953, 1.55249, 1.32089
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1041.5788
Zero-point vibrational energy (Hartree): 0.146928
Internal energy at 0 K (Hartree): -364.721579
Internal energy at 298.15 K (Hartree): -364.713484
Enthalpy at 298.15 K (Hartree): -364.71254
Free energy at 298.15 K (Hartree): -364.753834
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1795.3565872651
Atomization energy at 298.15 K (kcal/mol): -1806.2758713741
Atomization enthalpy at 298.15 K (kcal/mol): -1816.351783387
Atomization free energy at 298.15 K (kcal/mol): -1672.9753895221