Molecule SMILES: Cn1c2c(cn1)ocn2
Rotational constants A, B, C (GHz): 3.55921, 1.71385, 1.16546
Dipole moment mu (Debye): 0.8757
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 973.4107
Zero-point vibrational energy (Hartree): 0.104221
Internal energy at 0 K (Hartree): -432.881741
Internal energy at 298.15 K (Hartree): -432.874832
Enthalpy at 298.15 K (Hartree): -432.873888
Free energy at 298.15 K (Hartree): -432.913945
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1462.318108186
Atomization energy at 298.15 K (kcal/mol): -1470.4255244661
Atomization enthalpy at 298.15 K (kcal/mol): -1478.129452459
Atomization free energy at 298.15 K (kcal/mol): -1365.774593518