Molecule SMILES: CC1C2C(O)C(C#C)N12
Rotational constants A, B, C (GHz): 2.19252, 1.61587, 1.42986
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1030.4167
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.857054
Internal energy at 298.15 K (Hartree): -401.848162
Enthalpy at 298.15 K (Hartree): -401.847217
Free energy at 298.15 K (Hartree): -401.890163
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1743.6925162771
Atomization energy at 298.15 K (kcal/mol): -1754.111048204
Atomization enthalpy at 298.15 K (kcal/mol): -1764.186332708
Atomization free energy at 298.15 K (kcal/mol): -1621.591187548