Molecule SMILES: Cc1coc(c1O)CO
Rotational constants A, B, C (GHz): 2.95893, 1.29124, 0.92679
Dipole moment mu (Debye): 3.1675
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1235.3375
Zero-point vibrational energy (Hartree): 0.13464
Internal energy at 0 K (Hartree): -458.98238
Internal energy at 298.15 K (Hartree): -458.973
Enthalpy at 298.15 K (Hartree): -458.972056
Free energy at 298.15 K (Hartree): -459.01698
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1697.9307949431
Atomization energy at 298.15 K (kcal/mol): -1707.153922225
Atomization enthalpy at 298.15 K (kcal/mol): -1716.636838233
Atomization free energy at 298.15 K (kcal/mol): -1583.2466225941