Molecule SMILES: CC1OC(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.20331, 0.92712, 0.79466
Dipole moment mu (Debye): 2.8469
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1425.7903
Zero-point vibrational energy (Hartree): 0.132274
Internal energy at 0 K (Hartree): -458.970225
Internal energy at 298.15 K (Hartree): -458.960745
Enthalpy at 298.15 K (Hartree): -458.959801
Free energy at 298.15 K (Hartree): -459.006237
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1690.3034230481
Atomization energy at 298.15 K (kcal/mol): -1699.46379943
Atomization enthalpy at 298.15 K (kcal/mol): -1708.9467154381
Atomization free energy at 298.15 K (kcal/mol): -1576.505293407