Molecule SMILES: Cc1c(noc1N)C#C
Rotational constants A, B, C (GHz): 3.32002, 1.29673, 0.93875
Dipole moment mu (Debye): 4.0569
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1182.8374
Zero-point vibrational energy (Hartree): 0.111247
Internal energy at 0 K (Hartree): -416.777893
Internal energy at 298.15 K (Hartree): -416.769004
Enthalpy at 298.15 K (Hartree): -416.76806
Free energy at 298.15 K (Hartree): -416.811704
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1545.756724898
Atomization energy at 298.15 K (kcal/mol): -1553.510853611
Atomization enthalpy at 298.15 K (kcal/mol): -1561.807777609
Atomization free energy at 298.15 K (kcal/mol): -1443.8442432261