Molecule SMILES: c1cc(cnc1)CO
Rotational constants A, B, C (GHz): 5.09211, 1.50809, 1.18244
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 967.2572
Zero-point vibrational energy (Hartree): 0.121165
Internal energy at 0 K (Hartree): -362.712898
Internal energy at 298.15 K (Hartree): -362.705871
Enthalpy at 298.15 K (Hartree): -362.704926
Free energy at 298.15 K (Hartree): -362.744894
Heat capacity at 298.15 K (cal/mol K): 25.685
Atomization energy at 0 K (kcal/mol): -1557.423999735
Atomization energy at 298.15 K (kcal/mol): -1566.346550206
Atomization enthalpy at 298.15 K (kcal/mol): -1574.643474204
Atomization free energy at 298.15 K (kcal/mol): -1457.122333666