Molecule SMILES: OC1C2C3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 3.3049, 1.42974, 1.13583
Dipole moment mu (Debye): 3.1339
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1031.7077
Zero-point vibrational energy (Hartree): 0.111192
Internal energy at 0 K (Hartree): -457.697669
Internal energy at 298.15 K (Hartree): -457.68984
Enthalpy at 298.15 K (Hartree): -457.688896
Free energy at 298.15 K (Hartree): -457.72993
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1519.6146999581
Atomization energy at 298.15 K (kcal/mol): -1528.033988211
Atomization enthalpy at 298.15 K (kcal/mol): -1536.330912209
Atomization free energy at 298.15 K (kcal/mol): -1416.8337458301