Molecule SMILES: OC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 4.18807, 1.75297, 1.57576
Dipole moment mu (Debye): 5.1537
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 817.1413
Zero-point vibrational energy (Hartree): 0.107467
Internal energy at 0 K (Hartree): -419.675696
Internal energy at 298.15 K (Hartree): -419.668939
Enthalpy at 298.15 K (Hartree): -419.667995
Free energy at 298.15 K (Hartree): -419.7069
Heat capacity at 298.15 K (cal/mol K): 25.115
Atomization energy at 0 K (kcal/mol): -1409.6744956491
Atomization energy at 298.15 K (kcal/mol): -1417.877293297
Atomization enthalpy at 298.15 K (kcal/mol): -1425.581848799
Atomization free energy at 298.15 K (kcal/mol): -1315.3573829131