Molecule SMILES: CC1(O)C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.69131, 1.23355, 1.04245
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1175.9906
Zero-point vibrational energy (Hartree): 0.131885
Internal energy at 0 K (Hartree): -458.975208
Internal energy at 298.15 K (Hartree): -458.965648
Enthalpy at 298.15 K (Hartree): -458.964704
Free energy at 298.15 K (Hartree): -459.010358
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1693.4303003951
Atomization energy at 298.15 K (kcal/mol): -1702.540476057
Atomization enthalpy at 298.15 K (kcal/mol): -1712.023392065
Atomization free energy at 298.15 K (kcal/mol): -1579.0912579961