Molecule SMILES: c1coc2c1nc([nH]2)O
Rotational constants A, B, C (GHz): 5.39515, 1.3182, 1.05936
Dipole moment mu (Debye): 1.6358
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1025.257
Zero-point vibrational energy (Hartree): 0.091842
Internal energy at 0 K (Hartree): -452.777447
Internal energy at 298.15 K (Hartree): -452.770678
Enthalpy at 298.15 K (Hartree): -452.769734
Free energy at 298.15 K (Hartree): -452.808504
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1409.143623035
Atomization energy at 298.15 K (kcal/mol): -1416.450337831
Atomization enthalpy at 298.15 K (kcal/mol): -1423.561269819
Atomization free energy at 298.15 K (kcal/mol): -1318.617919677