Molecule SMILES: Cc1nc(=NC)nco1
Rotational constants A, B, C (GHz): 3.96241, 1.18183, 0.92066
Dipole moment mu (Debye): 3.7154
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1249.2987
Zero-point vibrational energy (Hartree): 0.123897
Internal energy at 0 K (Hartree): -434.100983
Internal energy at 298.15 K (Hartree): -434.092463
Enthalpy at 298.15 K (Hartree): -434.091519
Free energy at 298.15 K (Hartree): -434.134726
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1599.55181645
Atomization energy at 298.15 K (kcal/mol): -1608.425421219
Atomization enthalpy at 298.15 K (kcal/mol): -1617.315341222
Atomization free energy at 298.15 K (kcal/mol): -1490.603076361