Molecule SMILES: CCOc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 6.4763, 0.8316, 0.74453
Dipole moment mu (Debye): 3.1872
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1508.6523
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -451.354658
Internal energy at 298.15 K (Hartree): -451.345685
Enthalpy at 298.15 K (Hartree): -451.344741
Free energy at 298.15 K (Hartree): -451.388679
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1609.788370767
Atomization energy at 298.15 K (kcal/mol): -1619.265639194
Atomization enthalpy at 298.15 K (kcal/mol): -1628.748555202
Atomization free energy at 298.15 K (kcal/mol): -1494.0204903751