Molecule SMILES: C(CO)O
Rotational constants A, B, C (GHz): 14.79671, 5.6956, 4.58846
Dipole moment mu (Debye): 0.0075
Isotropic polarizability alpha (Bohr^3): 31.42
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 297.8398
Zero-point vibrational energy (Hartree): 0.085172
Internal energy at 0 K (Hartree): -230.183076
Internal energy at 298.15 K (Hartree): -230.177723
Enthalpy at 298.15 K (Hartree): -230.176779
Free energy at 298.15 K (Hartree): -230.211195
Heat capacity at 298.15 K (cal/mol K): 16.837
Atomization energy at 0 K (kcal/mol): -852.619068624
Atomization energy at 298.15 K (kcal/mol): -858.146795405
Atomization enthalpy at 298.15 K (kcal/mol): -863.481876923
Atomization free energy at 298.15 K (kcal/mol): -793.130587915