Molecule SMILES: Cn1cc(nc1)CO
Rotational constants A, B, C (GHz): 4.94689, 1.36589, 1.08492
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1066.5069
Zero-point vibrational energy (Hartree): 0.131292
Internal energy at 0 K (Hartree): -379.950921
Internal energy at 298.15 K (Hartree): -379.942685
Enthalpy at 298.15 K (Hartree): -379.941741
Free energy at 298.15 K (Hartree): -379.984613
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1557.838783184
Atomization energy at 298.15 K (kcal/mol): -1566.890600509
Atomization enthalpy at 298.15 K (kcal/mol): -1575.781148021
Atomization free energy at 298.15 K (kcal/mol): -1451.607784574