Molecule SMILES: CC(=O)C1NC(=N)C1O
Rotational constants A, B, C (GHz): 2.72864, 1.35845, 1.11718
Dipole moment mu (Debye): 1.9995
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1125.3167
Zero-point vibrational energy (Hartree): 0.134256
Internal energy at 0 K (Hartree): -455.151327
Internal energy at 298.15 K (Hartree): -455.14201
Enthalpy at 298.15 K (Hartree): -455.141065
Free energy at 298.15 K (Hartree): -455.185829
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1643.071448127
Atomization energy at 298.15 K (kcal/mol): -1652.333480967
Atomization enthalpy at 298.15 K (kcal/mol): -1661.815769466
Atomization free energy at 298.15 K (kcal/mol): -1527.9655897301