Molecule SMILES: CCc1c([nH]nn1)C#C
Rotational constants A, B, C (GHz): 2.07466, 1.59332, 0.95596
Dipole moment mu (Debye): 3.6881
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1209.3234
Zero-point vibrational energy (Hartree): 0.124345
Internal energy at 0 K (Hartree): -396.909141
Internal energy at 298.15 K (Hartree): -396.90054
Enthalpy at 298.15 K (Hartree): -396.899596
Free energy at 298.15 K (Hartree): -396.943625
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1615.845087635
Atomization energy at 298.15 K (kcal/mol): -1624.668491684
Atomization enthalpy at 298.15 K (kcal/mol): -1633.558411687
Atomization free energy at 298.15 K (kcal/mol): -1507.6173553871