Molecule SMILES: C1COc2n1nnc2O
Rotational constants A, B, C (GHz): 3.40458, 1.62234, 1.11788
Dipole moment mu (Debye): 3.9209
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1003.8909
Zero-point vibrational energy (Hartree): 0.103452
Internal energy at 0 K (Hartree): -469.981847
Internal energy at 298.15 K (Hartree): -469.974855
Enthalpy at 298.15 K (Hartree): -469.973911
Free energy at 298.15 K (Hartree): -470.013444
Heat capacity at 298.15 K (cal/mol K): 26.043
Atomization energy at 0 K (kcal/mol): -1388.4596713771
Atomization energy at 298.15 K (kcal/mol): -1396.514376901
Atomization enthalpy at 298.15 K (kcal/mol): -1404.218304894
Atomization free energy at 298.15 K (kcal/mol): -1291.279235074