Molecule SMILES: CCOc1ccncc1
Rotational constants A, B, C (GHz): 5.1339, 0.91641, 0.78528
Dipole moment mu (Debye): 3.3838
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1443.7337
Zero-point vibrational energy (Hartree): 0.149491
Internal energy at 0 K (Hartree): -402.009222
Internal energy at 298.15 K (Hartree): -402.001111
Enthalpy at 298.15 K (Hartree): -402.000167
Free energy at 298.15 K (Hartree): -402.042414
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1839.1793057891
Atomization energy at 298.15 K (kcal/mol): -1850.087922245
Atomization enthalpy at 298.15 K (kcal/mol): -1860.163834258
Atomization free energy at 298.15 K (kcal/mol): -1717.130060307