Molecule SMILES: OC1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.68358, 1.53999, 1.19722
Dipole moment mu (Debye): 1.9779
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 953.7233
Zero-point vibrational energy (Hartree): 0.104668
Internal energy at 0 K (Hartree): -419.684371
Internal energy at 298.15 K (Hartree): -419.676415
Enthalpy at 298.15 K (Hartree): -419.675471
Free energy at 298.15 K (Hartree): -419.717304
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1415.1181362241
Atomization energy at 298.15 K (kcal/mol): -1422.568550581
Atomization enthalpy at 298.15 K (kcal/mol): -1430.273106083
Atomization free energy at 298.15 K (kcal/mol): -1321.8859865491