Molecule SMILES: COc1nc(no1)O
Rotational constants A, B, C (GHz): 7.34064, 1.387, 1.1753
Dipole moment mu (Debye): 2.9353
Isotropic polarizability alpha (Bohr^3): 52.53
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 941.1285
Zero-point vibrational energy (Hartree): 0.084091
Internal energy at 0 K (Hartree): -451.793239
Internal energy at 298.15 K (Hartree): -451.786242
Enthalpy at 298.15 K (Hartree): -451.785298
Free energy at 298.15 K (Hartree): -451.824707
Heat capacity at 298.15 K (cal/mol K): 24.572
Atomization energy at 0 K (kcal/mol): -1186.2254433481
Atomization energy at 298.15 K (kcal/mol): -1192.4992783301
Atomization enthalpy at 298.15 K (kcal/mol): -1199.0178418221
Atomization free energy at 298.15 K (kcal/mol): -1104.828740922