Molecule SMILES: C#Cc1ccnoc1=O
Rotational constants A, B, C (GHz): 3.25212, 1.49062, 1.02213
Dipole moment mu (Debye): 5.0007
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1051.2926
Zero-point vibrational energy (Hartree): 0.076589
Internal energy at 0 K (Hartree): -435.455695
Internal energy at 298.15 K (Hartree): -435.44839
Enthalpy at 298.15 K (Hartree): -435.447446
Free energy at 298.15 K (Hartree): -435.487723
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1356.188138525
Atomization energy at 298.15 K (kcal/mol): -1362.270583262
Atomization enthalpy at 298.15 K (kcal/mol): -1368.788519245
Atomization free energy at 298.15 K (kcal/mol): -1273.265334211