Molecule SMILES: C#Cc1c[nH]ncc1=O
Rotational constants A, B, C (GHz): 3.12647, 1.48456, 1.00659
Dipole moment mu (Debye): 5.1354
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1076.4602
Zero-point vibrational energy (Hartree): 0.090388
Internal energy at 0 K (Hartree): -415.600959
Internal energy at 298.15 K (Hartree): -415.593569
Enthalpy at 298.15 K (Hartree): -415.592625
Free energy at 298.15 K (Hartree): -415.632925
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1435.071667406
Atomization energy at 298.15 K (kcal/mol): -1441.989326622
Atomization enthalpy at 298.15 K (kcal/mol): -1449.10025861
Atomization free energy at 298.15 K (kcal/mol): -1345.3723934011