Molecule SMILES: Cc1cn2cnnc2o1
Rotational constants A, B, C (GHz): 5.48887, 1.33036, 1.07801
Dipole moment mu (Debye): 6.7498
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1050.1732
Zero-point vibrational energy (Hartree): 0.103036
Internal energy at 0 K (Hartree): -432.883476
Internal energy at 298.15 K (Hartree): -432.876699
Enthalpy at 298.15 K (Hartree): -432.875755
Free energy at 298.15 K (Hartree): -432.914665
Heat capacity at 298.15 K (cal/mol K): 25.716
Atomization energy at 0 K (kcal/mol): -1463.406836301
Atomization energy at 298.15 K (kcal/mol): -1471.597083769
Atomization enthalpy at 298.15 K (kcal/mol): -1479.301011762
Atomization free energy at 298.15 K (kcal/mol): -1366.226399998