Molecule SMILES: CCOCc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.31827, 0.73879, 0.71019
Dipole moment mu (Debye): 2.1507
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1631.8376
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -435.282666
Internal energy at 298.15 K (Hartree): -435.27376
Enthalpy at 298.15 K (Hartree): -435.272816
Free energy at 298.15 K (Hartree): -435.318022
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1713.216914183
Atomization energy at 298.15 K (kcal/mol): -1723.625405966
Atomization enthalpy at 298.15 K (kcal/mol): -1733.701317979
Atomization free energy at 298.15 K (kcal/mol): -1591.909384339