Molecule SMILES: CC1C2C3C2N1C3C#C
Rotational constants A, B, C (GHz): 3.56465, 1.34157, 1.15155
Dipole moment mu (Debye): 1.9229
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1103.6954
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -364.696639
Internal energy at 298.15 K (Hartree): -364.68876
Enthalpy at 298.15 K (Hartree): -364.687816
Free energy at 298.15 K (Hartree): -364.728745
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1779.7065128051
Atomization energy at 298.15 K (kcal/mol): -1790.7613388581
Atomization enthalpy at 298.15 K (kcal/mol): -1800.837250871
Atomization free energy at 298.15 K (kcal/mol): -1657.2318162211