Molecule SMILES: c1c(c(=O)ocn1)O
Rotational constants A, B, C (GHz): 3.43591, 2.4397, 1.42667
Dipole moment mu (Debye): 3.3253
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 770.8525
Zero-point vibrational energy (Hartree): 0.073144
Internal energy at 0 K (Hartree): -434.585596
Internal energy at 298.15 K (Hartree): -434.57941
Enthalpy at 298.15 K (Hartree): -434.578466
Free energy at 298.15 K (Hartree): -434.615958
Heat capacity at 298.15 K (cal/mol K): 22.979
Atomization energy at 0 K (kcal/mol): -1204.874383319
Atomization energy at 298.15 K (kcal/mol): -1210.769202865
Atomization enthalpy at 298.15 K (kcal/mol): -1216.694770352
Atomization free energy at 298.15 K (kcal/mol): -1129.777243744