Molecule SMILES: C(COC(=O)N)O
Rotational constants A, B, C (GHz): 6.16306, 1.41514, 1.23322
Dipole moment mu (Debye): 2.9228
Isotropic polarizability alpha (Bohr^3): 50.55
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 931.339
Zero-point vibrational energy (Hartree): 0.11291
Internal energy at 0 K (Hartree): -398.888473
Internal energy at 298.15 K (Hartree): -398.880552
Enthalpy at 298.15 K (Hartree): -398.879608
Free energy at 298.15 K (Hartree): -398.921543
Heat capacity at 298.15 K (cal/mol K): 27.28
Atomization energy at 0 K (kcal/mol): -1298.095237832
Atomization energy at 298.15 K (kcal/mol): -1305.566359986
Atomization enthalpy at 298.15 K (kcal/mol): -1313.271542997
Atomization free energy at 298.15 K (kcal/mol): -1207.08258749