Molecule SMILES: CCOc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.37937, 1.16483, 1.01881
Dipole moment mu (Debye): 2.452
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1134.5621
Zero-point vibrational energy (Hartree): 0.131737
Internal energy at 0 K (Hartree): -379.955625
Internal energy at 298.15 K (Hartree): -379.947916
Enthalpy at 298.15 K (Hartree): -379.946972
Free energy at 298.15 K (Hartree): -379.988379
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1560.7905855201
Atomization energy at 298.15 K (kcal/mol): -1570.173100088
Atomization enthalpy at 298.15 K (kcal/mol): -1579.0636476
Atomization free energy at 298.15 K (kcal/mol): -1453.970983468