Molecule SMILES: Cc1cc(=O)onc1
Rotational constants A, B, C (GHz): 3.94287, 1.87066, 1.27876
Dipole moment mu (Debye): 5.7332
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 889.3498
Zero-point vibrational energy (Hartree): 0.095211
Internal energy at 0 K (Hartree): -398.612804
Internal energy at 298.15 K (Hartree): -398.605941
Enthalpy at 298.15 K (Hartree): -398.604997
Free energy at 298.15 K (Hartree): -398.644013
Heat capacity at 298.15 K (cal/mol K): 25.016
Atomization energy at 0 K (kcal/mol): -1358.28088104
Atomization energy at 298.15 K (kcal/mol): -1365.52860999
Atomization enthalpy at 298.15 K (kcal/mol): -1372.6401694871
Atomization free energy at 298.15 K (kcal/mol): -1270.600303488