Molecule SMILES: Cc1cc(on1)CO
Rotational constants A, B, C (GHz): 5.24922, 1.29745, 1.06408
Dipole moment mu (Debye): 2.1938
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1075.3788
Zero-point vibrational energy (Hartree): 0.118444
Internal energy at 0 K (Hartree): -399.797585
Internal energy at 298.15 K (Hartree): -399.789736
Enthalpy at 298.15 K (Hartree): -399.788791
Free energy at 298.15 K (Hartree): -399.830295
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1473.8900016551
Atomization energy at 298.15 K (kcal/mol): -1482.296112219
Atomization enthalpy at 298.15 K (kcal/mol): -1490.593036217
Atomization free energy at 298.15 K (kcal/mol): -1373.78035334