Molecule SMILES: CC(O)C1OC(=N)C1O
Rotational constants A, B, C (GHz): 2.64668, 1.2396, 1.08478
Dipole moment mu (Debye): 0.374
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1176.7916
Zero-point vibrational energy (Hartree): 0.1458
Internal energy at 0 K (Hartree): -476.211639
Internal energy at 298.15 K (Hartree): -476.202074
Enthalpy at 298.15 K (Hartree): -476.20113
Free energy at 298.15 K (Hartree): -476.246423
Heat capacity at 298.15 K (cal/mol K): 34.652
Atomization energy at 0 K (kcal/mol): -1692.8460895161
Atomization energy at 298.15 K (kcal/mol): -1702.841052868
Atomization enthalpy at 298.15 K (kcal/mol): -1712.916964881
Atomization free energy at 298.15 K (kcal/mol): -1571.283791018