Molecule SMILES: Cc1cnc(o1)N=CN
Rotational constants A, B, C (GHz): 6.47302, 0.8425, 0.74903
Dipole moment mu (Debye): 2.3813
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1480.4663
Zero-point vibrational energy (Hartree): 0.124668
Internal energy at 0 K (Hartree): -434.121863
Internal energy at 298.15 K (Hartree): -434.11294
Enthalpy at 298.15 K (Hartree): -434.111996
Free energy at 298.15 K (Hartree): -434.156119
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1612.6542043701
Atomization energy at 298.15 K (kcal/mol): -1621.274923012
Atomization enthalpy at 298.15 K (kcal/mol): -1630.164843015
Atomization free energy at 298.15 K (kcal/mol): -1504.027376398