Molecule SMILES: Cc1cn2ccoc2n1
Rotational constants A, B, C (GHz): 5.32216, 1.32122, 1.06544
Dipole moment mu (Debye): 3.8064
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1078.2259
Zero-point vibrational energy (Hartree): 0.114818
Internal energy at 0 K (Hartree): -416.850145
Internal energy at 298.15 K (Hartree): -416.843142
Enthalpy at 298.15 K (Hartree): -416.842198
Free energy at 298.15 K (Hartree): -416.881553
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1591.095505166
Atomization energy at 298.15 K (kcal/mol): -1600.0331158531
Atomization enthalpy at 298.15 K (kcal/mol): -1608.330039851
Atomization free energy at 298.15 K (kcal/mol): -1487.675119367