Molecule SMILES: CC1OC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.41543, 1.69343, 1.39447
Dipole moment mu (Debye): 3.4156
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 918.5889
Zero-point vibrational energy (Hartree): 0.129255
Internal energy at 0 K (Hartree): -383.703417
Internal energy at 298.15 K (Hartree): -383.695944
Enthalpy at 298.15 K (Hartree): -383.695
Free energy at 298.15 K (Hartree): -383.735342
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1563.4029054871
Atomization energy at 298.15 K (kcal/mol): -1572.934139688
Atomization enthalpy at 298.15 K (kcal/mol): -1581.8246872
Atomization free energy at 298.15 K (kcal/mol): -1456.42328864