Molecule SMILES: CC1NC(=N)C1(O)CO
Rotational constants A, B, C (GHz): 2.3667, 1.48521, 1.13413
Dipole moment mu (Debye): 3.6778
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1141.4426
Zero-point vibrational energy (Hartree): 0.158771
Internal energy at 0 K (Hartree): -456.338072
Internal energy at 298.15 K (Hartree): -456.328743
Enthalpy at 298.15 K (Hartree): -456.327799
Free energy at 298.15 K (Hartree): -456.371716
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1759.912996418
Atomization energy at 298.15 K (kcal/mol): -1770.944604638
Atomization enthalpy at 298.15 K (kcal/mol): -1781.6135126561
Atomization free energy at 298.15 K (kcal/mol): -1630.897773527