Molecule SMILES: C1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 9.57352, 1.4315, 1.31895
Dipole moment mu (Debye): 0.4688
Isotropic polarizability alpha (Bohr^3): 56.48
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 847.3086
Zero-point vibrational energy (Hartree): 0.099769
Internal energy at 0 K (Hartree): -344.469516
Internal energy at 298.15 K (Hartree): -344.462773
Enthalpy at 298.15 K (Hartree): -344.461829
Free energy at 298.15 K (Hartree): -344.500826
Heat capacity at 298.15 K (cal/mol K): 23.669
Atomization energy at 0 K (kcal/mol): -1320.81859374
Atomization energy at 298.15 K (kcal/mol): -1328.1416237701
Atomization enthalpy at 298.15 K (kcal/mol): -1335.253810776
Atomization free energy at 298.15 K (kcal/mol): -1235.951139035