Molecule SMILES: Cc1ncc(nn1)CO
Rotational constants A, B, C (GHz): 5.0041, 1.02518, 0.85995
Dipole moment mu (Debye): 2.4238
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1306.9062
Zero-point vibrational energy (Hartree): 0.123751
Internal energy at 0 K (Hartree): -434.077936
Internal energy at 298.15 K (Hartree): -434.069193
Enthalpy at 298.15 K (Hartree): -434.068249
Free energy at 298.15 K (Hartree): -434.11265
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1585.0896165271
Atomization energy at 298.15 K (kcal/mol): -1593.823286789
Atomization enthalpy at 298.15 K (kcal/mol): -1602.713206792
Atomization free energy at 298.15 K (kcal/mol): -1476.750187677