Molecule SMILES: CCOC(=N)C(C)O
Rotational constants A, B, C (GHz): 4.02773, 1.13963, 0.93632
Dipole moment mu (Debye): 1.8674
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1270.9314
Zero-point vibrational energy (Hartree): 0.163541
Internal energy at 0 K (Hartree): -402.213282
Internal energy at 298.15 K (Hartree): -402.203618
Enthalpy at 298.15 K (Hartree): -402.202674
Free energy at 298.15 K (Hartree): -402.248108
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1734.0583706
Atomization energy at 298.15 K (kcal/mol): -1744.879763305
Atomization enthalpy at 298.15 K (kcal/mol): -1755.549298832
Atomization free energy at 298.15 K (kcal/mol): -1608.534607785