Molecule SMILES: C1COc2c(non2)N1
Rotational constants A, B, C (GHz): 3.59819, 1.66944, 1.17652
Dipole moment mu (Debye): 6.0831
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 961.6455
Zero-point vibrational energy (Hartree): 0.104046
Internal energy at 0 K (Hartree): -469.957405
Internal energy at 298.15 K (Hartree): -469.95098
Enthalpy at 298.15 K (Hartree): -469.950036
Free energy at 298.15 K (Hartree): -469.988228
Heat capacity at 298.15 K (cal/mol K): 25.166
Atomization energy at 0 K (kcal/mol): -1373.122096399
Atomization energy at 298.15 K (kcal/mol): -1381.5325995261
Atomization enthalpy at 298.15 K (kcal/mol): -1389.2365275191
Atomization free energy at 298.15 K (kcal/mol): -1275.45596813