Molecule SMILES: Cn1c2c(cn1)nco2
Rotational constants A, B, C (GHz): 3.52944, 1.72805, 1.16879
Dipole moment mu (Debye): 2.8382
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 972.0696
Zero-point vibrational energy (Hartree): 0.103877
Internal energy at 0 K (Hartree): -432.877063
Internal energy at 298.15 K (Hartree): -432.870092
Enthalpy at 298.15 K (Hartree): -432.869148
Free energy at 298.15 K (Hartree): -432.909337
Heat capacity at 298.15 K (cal/mol K): 25.359
Atomization energy at 0 K (kcal/mol): -1459.382621084
Atomization energy at 298.15 K (kcal/mol): -1467.451131806
Atomization enthalpy at 298.15 K (kcal/mol): -1475.155059799
Atomization free energy at 298.15 K (kcal/mol): -1362.883032046