Molecule SMILES: Cc1ncnc(n1)CO
Rotational constants A, B, C (GHz): 3.94549, 1.15429, 0.90297
Dipole moment mu (Debye): 2.1705
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1245.7645
Zero-point vibrational energy (Hartree): 0.124824
Internal energy at 0 K (Hartree): -434.126277
Internal energy at 298.15 K (Hartree): -434.117791
Enthalpy at 298.15 K (Hartree): -434.116847
Free energy at 298.15 K (Hartree): -434.160666
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1615.4240290961
Atomization energy at 298.15 K (kcal/mol): -1624.318969171
Atomization enthalpy at 298.15 K (kcal/mol): -1633.208889174
Atomization free energy at 298.15 K (kcal/mol): -1506.880659821