Molecule SMILES: CC(O)C1NC(=N)C1O
Rotational constants A, B, C (GHz): 2.74666, 1.17226, 1.01782
Dipole moment mu (Debye): 2.2297
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1234.2815
Zero-point vibrational energy (Hartree): 0.157651
Internal energy at 0 K (Hartree): -456.326677
Internal energy at 298.15 K (Hartree): -456.316687
Enthalpy at 298.15 K (Hartree): -456.315743
Free energy at 298.15 K (Hartree): -456.361708
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1752.7625313631
Atomization energy at 298.15 K (kcal/mol): -1763.379356134
Atomization enthalpy at 298.15 K (kcal/mol): -1774.048264152
Atomization free energy at 298.15 K (kcal/mol): -1624.6176634551