Molecule SMILES: OC1C2C(=O)CC12C=O
Rotational constants A, B, C (GHz): 2.43813, 1.42592, 1.08245
Dipole moment mu (Debye): 3.7614
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1099.085
Zero-point vibrational energy (Hartree): 0.110388
Internal energy at 0 K (Hartree): -457.755762
Internal energy at 298.15 K (Hartree): -457.747546
Enthalpy at 298.15 K (Hartree): -457.746602
Free energy at 298.15 K (Hartree): -457.788823
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1556.0685802951
Atomization energy at 298.15 K (kcal/mol): -1564.245022565
Atomization enthalpy at 298.15 K (kcal/mol): -1572.541946563
Atomization free energy at 298.15 K (kcal/mol): -1453.789633367