Molecule SMILES: C#CCc1nc(no1)O
Rotational constants A, B, C (GHz): 5.1543, 0.92918, 0.87
Dipole moment mu (Debye): 3.0924
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1277.9712
Zero-point vibrational energy (Hartree): 0.088387
Internal energy at 0 K (Hartree): -452.713402
Internal energy at 298.15 K (Hartree): -452.70545
Enthalpy at 298.15 K (Hartree): -452.704506
Free energy at 298.15 K (Hartree): -452.74742
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1368.95480913
Atomization energy at 298.15 K (kcal/mol): -1375.519180779
Atomization enthalpy at 298.15 K (kcal/mol): -1382.630112767
Atomization free energy at 298.15 K (kcal/mol): -1280.287159921