Molecule SMILES: C(CO)CO
Rotational constants A, B, C (GHz): 20.79686, 2.01268, 1.9004
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 42.52
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 618.0376
Zero-point vibrational energy (Hartree): 0.113242
Internal energy at 0 K (Hartree): -269.468415
Internal energy at 298.15 K (Hartree): -269.461727
Enthalpy at 298.15 K (Hartree): -269.460783
Free energy at 298.15 K (Hartree): -269.498456
Heat capacity at 298.15 K (cal/mol K): 22.005
Atomization energy at 0 K (kcal/mol): -1127.481188313
Atomization energy at 298.15 K (kcal/mol): -1134.83747632
Atomization enthalpy at 298.15 K (kcal/mol): -1141.950918344
Atomization free energy at 298.15 K (kcal/mol): -1046.700699725