Molecule SMILES: C#Cc1c([nH]nn1)C=O
Rotational constants A, B, C (GHz): 2.4235, 1.56036, 0.94921
Dipole moment mu (Debye): 2.0015
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1115.0855
Zero-point vibrational energy (Hartree): 0.077654
Internal energy at 0 K (Hartree): -431.64351
Internal energy at 298.15 K (Hartree): -431.63605
Enthalpy at 298.15 K (Hartree): -431.635106
Free energy at 298.15 K (Hartree): -431.675855
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1313.168631521
Atomization energy at 298.15 K (kcal/mol): -1319.1531848541
Atomization enthalpy at 298.15 K (kcal/mol): -1325.671120837
Atomization free energy at 298.15 K (kcal/mol): -1230.084557394