Molecule SMILES: CCOc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.35129, 1.12603, 0.98858
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1157.2322
Zero-point vibrational energy (Hartree): 0.131937
Internal energy at 0 K (Hartree): -379.929972
Internal energy at 298.15 K (Hartree): -379.922335
Enthalpy at 298.15 K (Hartree): -379.921391
Free energy at 298.15 K (Hartree): -379.962502
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1544.6930971431
Atomization energy at 298.15 K (kcal/mol): -1554.120792359
Atomization enthalpy at 298.15 K (kcal/mol): -1563.011339871
Atomization free energy at 298.15 K (kcal/mol): -1437.732933075