Molecule SMILES: c1cnc(nc1O)CN
Rotational constants A, B, C (GHz): 2.81071, 1.36783, 0.93081
Dipole moment mu (Debye): 2.102
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1201.746
Zero-point vibrational energy (Hartree): 0.126995
Internal energy at 0 K (Hartree): -434.130774
Internal energy at 298.15 K (Hartree): -434.122705
Enthalpy at 298.15 K (Hartree): -434.121761
Free energy at 298.15 K (Hartree): -434.165593
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1618.245937069
Atomization energy at 298.15 K (kcal/mol): -1627.402548397
Atomization enthalpy at 298.15 K (kcal/mol): -1636.2924684
Atomization free energy at 298.15 K (kcal/mol): -1509.972396664