Molecule SMILES: c1coc(c1O)CO
Rotational constants A, B, C (GHz): 3.47882, 1.90998, 1.27954
Dipole moment mu (Debye): 2.9613
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 895.1428
Zero-point vibrational energy (Hartree): 0.106982
Internal energy at 0 K (Hartree): -419.687549
Internal energy at 298.15 K (Hartree): -419.679893
Enthalpy at 298.15 K (Hartree): -419.678949
Free energy at 298.15 K (Hartree): -419.720093
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1417.1123598261
Atomization energy at 298.15 K (kcal/mol): -1424.751026883
Atomization enthalpy at 298.15 K (kcal/mol): -1432.455582385
Atomization free energy at 298.15 K (kcal/mol): -1323.6361091501