Molecule SMILES: C#Cc1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 3.13636, 1.51885, 1.0233
Dipole moment mu (Debye): 7.2721
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1064.2254
Zero-point vibrational energy (Hartree): 0.090406
Internal energy at 0 K (Hartree): -415.629875
Internal energy at 298.15 K (Hartree): -415.622442
Enthalpy at 298.15 K (Hartree): -415.621498
Free energy at 298.15 K (Hartree): -415.662001
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1453.21671765
Atomization energy at 298.15 K (kcal/mol): -1460.107393979
Atomization enthalpy at 298.15 K (kcal/mol): -1467.218325967
Atomization free energy at 298.15 K (kcal/mol): -1363.617845085