Molecule SMILES: c1cc(=O)occ1CO
Rotational constants A, B, C (GHz): 4.71174, 1.01535, 0.83972
Dipole moment mu (Debye): 6.0785
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1284.7473
Zero-point vibrational energy (Hartree): 0.112772
Internal energy at 0 K (Hartree): -457.813004
Internal energy at 298.15 K (Hartree): -457.804963
Enthalpy at 298.15 K (Hartree): -457.804019
Free energy at 298.15 K (Hartree): -457.846272
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1591.9884504731
Atomization energy at 298.15 K (kcal/mol): -1600.274706818
Atomization enthalpy at 298.15 K (kcal/mol): -1608.571630816
Atomization free energy at 298.15 K (kcal/mol): -1489.839397908