Molecule SMILES: c1coc(=O)cc1CO
Rotational constants A, B, C (GHz): 3.01392, 1.24867, 0.88777
Dipole moment mu (Debye): 6.2002
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1222.6013
Zero-point vibrational energy (Hartree): 0.112607
Internal energy at 0 K (Hartree): -457.81551
Internal energy at 298.15 K (Hartree): -457.807497
Enthalpy at 298.15 K (Hartree): -457.806553
Free energy at 298.15 K (Hartree): -457.848582
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1593.5609880271
Atomization energy at 298.15 K (kcal/mol): -1601.864814624
Atomization enthalpy at 298.15 K (kcal/mol): -1610.161738622
Atomization free energy at 298.15 K (kcal/mol): -1491.288943698