Molecule SMILES: CC(=O)C1OC(=N)C1O
Rotational constants A, B, C (GHz): 2.95825, 1.26414, 1.10966
Dipole moment mu (Debye): 4.2037
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1137.3438
Zero-point vibrational energy (Hartree): 0.122322
Internal energy at 0 K (Hartree): -475.028965
Internal energy at 298.15 K (Hartree): -475.020133
Enthalpy at 298.15 K (Hartree): -475.019189
Free energy at 298.15 K (Hartree): -475.063522
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1578.5591303641
Atomization energy at 298.15 K (kcal/mol): -1587.236952325
Atomization enthalpy at 298.15 K (kcal/mol): -1596.126872328
Atomization free energy at 298.15 K (kcal/mol): -1470.225349095