Molecule SMILES: CN1C(=N)CN=C1CO
Rotational constants A, B, C (GHz): 3.16407, 1.25315, 0.91299
Dipole moment mu (Debye): 1.4823
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1244.8809
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -435.292565
Internal energy at 298.15 K (Hartree): -435.283311
Enthalpy at 298.15 K (Hartree): -435.282367
Free energy at 298.15 K (Hartree): -435.32778
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1719.428625774
Atomization energy at 298.15 K (kcal/mol): -1729.618744425
Atomization enthalpy at 298.15 K (kcal/mol): -1739.694656438
Atomization free energy at 298.15 K (kcal/mol): -1598.032617161