Molecule SMILES: Cc1cn2ccnc2o1
Rotational constants A, B, C (GHz): 5.32241, 1.33738, 1.07597
Dipole moment mu (Debye): 4.4358
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1070.7825
Zero-point vibrational energy (Hartree): 0.115021
Internal energy at 0 K (Hartree): -416.853192
Internal energy at 298.15 K (Hartree): -416.846257
Enthalpy at 298.15 K (Hartree): -416.845312
Free energy at 298.15 K (Hartree): -416.884447
Heat capacity at 298.15 K (cal/mol K): 26.754
Atomization energy at 0 K (kcal/mol): -1593.007525089
Atomization energy at 298.15 K (kcal/mol): -1601.987806388
Atomization enthalpy at 298.15 K (kcal/mol): -1610.284102877
Atomization free energy at 298.15 K (kcal/mol): -1489.4911304131