Molecule SMILES: c1c(coc1C=O)CO
Rotational constants A, B, C (GHz): 6.5017, 0.81747, 0.7353
Dipole moment mu (Debye): 3.7369
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1447.765
Zero-point vibrational energy (Hartree): 0.112349
Internal energy at 0 K (Hartree): -457.794507
Internal energy at 298.15 K (Hartree): -457.786289
Enthalpy at 298.15 K (Hartree): -457.785345
Free energy at 298.15 K (Hartree): -457.828053
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1580.3814165001
Atomization energy at 298.15 K (kcal/mol): -1588.556603752
Atomization enthalpy at 298.15 K (kcal/mol): -1596.85352775
Atomization free energy at 298.15 K (kcal/mol): -1478.406811437