Molecule SMILES: Cc1[nH]c(cn1)OC
Rotational constants A, B, C (GHz): 6.63778, 1.28355, 1.09035
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1078.6427
Zero-point vibrational energy (Hartree): 0.131047
Internal energy at 0 K (Hartree): -379.955765
Internal energy at 298.15 K (Hartree): -379.947677
Enthalpy at 298.15 K (Hartree): -379.946733
Free energy at 298.15 K (Hartree): -379.988428
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1560.87843678
Atomization energy at 298.15 K (kcal/mol): -1570.0231254371
Atomization enthalpy at 298.15 K (kcal/mol): -1578.913672949
Atomization free energy at 298.15 K (kcal/mol): -1454.0017314091