Molecule SMILES: Cn1nc2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.81768, 1.28676, 1.03668
Dipole moment mu (Debye): 1.6999
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1123.2146
Zero-point vibrational energy (Hartree): 0.126923
Internal energy at 0 K (Hartree): -434.061629
Internal energy at 298.15 K (Hartree): -434.053981
Enthalpy at 298.15 K (Hartree): -434.053037
Free energy at 298.15 K (Hartree): -434.094673
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1574.856827264
Atomization energy at 298.15 K (kcal/mol): -1584.2776198811
Atomization enthalpy at 298.15 K (kcal/mol): -1593.167539884
Atomization free energy at 298.15 K (kcal/mol): -1465.469458384