Molecule SMILES: C#Cc1cc(=O)cno1
Rotational constants A, B, C (GHz): 3.73811, 1.2396, 0.9309
Dipole moment mu (Debye): 3.1048
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1137.9328
Zero-point vibrational energy (Hartree): 0.07645
Internal energy at 0 K (Hartree): -435.440243
Internal energy at 298.15 K (Hartree): -435.432945
Enthalpy at 298.15 K (Hartree): -435.432001
Free energy at 298.15 K (Hartree): -435.472243
Heat capacity at 298.15 K (cal/mol K): 27.079
Atomization energy at 0 K (kcal/mol): -1346.491869457
Atomization energy at 298.15 K (kcal/mol): -1352.578706757
Atomization enthalpy at 298.15 K (kcal/mol): -1359.09664274
Atomization free energy at 298.15 K (kcal/mol): -1263.551494891