Molecule SMILES: CCOc1nnon1
Rotational constants A, B, C (GHz): 7.86992, 1.18383, 1.04249
Dipole moment mu (Debye): 3.6544
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1069.2022
Zero-point vibrational energy (Hartree): 0.094548
Internal energy at 0 K (Hartree): -431.858137
Internal energy at 298.15 K (Hartree): -431.850973
Enthalpy at 298.15 K (Hartree): -431.850029
Free energy at 298.15 K (Hartree): -431.890334
Heat capacity at 298.15 K (cal/mol K): 24.749
Atomization energy at 0 K (kcal/mol): -1214.678583935
Atomization energy at 298.15 K (kcal/mol): -1221.7361776581
Atomization enthalpy at 298.15 K (kcal/mol): -1228.847737155
Atomization free energy at 298.15 K (kcal/mol): -1127.001771437