Molecule SMILES: c1cc(=O)onc1
Rotational constants A, B, C (GHz): 5.76391, 2.93234, 1.94357
Dipole moment mu (Debye): 5.0371
Isotropic polarizability alpha (Bohr^3): 51.21
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 588.5266
Zero-point vibrational energy (Hartree): 0.06766
Internal energy at 0 K (Hartree): -359.315205
Internal energy at 298.15 K (Hartree): -359.309996
Enthalpy at 298.15 K (Hartree): -359.309051
Free energy at 298.15 K (Hartree): -359.344257
Heat capacity at 298.15 K (cal/mol K): 19.039
Atomization energy at 0 K (kcal/mol): -1075.725501011
Atomization energy at 298.15 K (kcal/mol): -1081.344844106
Atomization enthalpy at 298.15 K (kcal/mol): -1086.677415588
Atomization free energy at 298.15 K (kcal/mol): -1009.189466723